ABIDIN-CSIC group<\/strong><\/p>\n [1] Basis Set Convergence of Potential Energy Surfaces: Ground Electronic State of H2<\/sub> and H3<\/sub>+<\/sup><\/a><\/strong> [2]Quantum stereodynamics of Li + HF reactive collisions: the role of reactants polarization on the differential cross section<\/a><\/strong> [3]Ortho-Para H2 Conversion by Proton Exchange at Low Temperature: An Accurate Quantum Mechanical Study<\/a><\/strong> [4]Quantum mechanical study of the proton exchange in the ortho\u2013para H2 conversion reaction at low temperature<\/a><\/strong> [5]Communication: Theoretical exploration of Au+<\/sup>+H2<\/sub>, D2<\/sub>, and HD reactive collisions <\/a><\/strong> [6]Accurate time dependent wave packet calculations for the N + OH reaction <\/a><\/strong> [7]Infrared spectrum of H5<\/sub>+<\/sup> and D5<\/sub>+<\/sup>: The simplest shared-proton model<\/a><\/strong> ABIDIN-CSIC in coll. with DINQUIM-UCM group<\/p>\n [8]Accurate Time-Dependent Wave Packet Study of the Li + H2<\/sub>+<\/sup> Reaction and Its Isotopic Variants<\/a><\/strong> GFM-CSIC group<\/strong><\/p>\n [9]Large effects of small pressure changes in the kinetics of low pressure glow discharges <\/a><\/strong> [10]Communication: observation of homonuclear propensity in collisional relaxation of the 13C12CD2 (v2=1) isotopologue of acetylene by stimulated Raman spectroscopy <\/a><\/strong> GFM-CSIC in coll. with ABIDIN-CSIC group<\/p>\n [11]Inelastic collisions in molecular oxygen at low temperature (4 < T < 34). Close coupling calculations versus experiment<\/a><\/strong> [12]Isotopic exchange processes in cold plasmas of H2<\/sub>\/D2<\/sub> mixtures<\/a><\/strong> [13]Neutral and ion chemistry in low pressure DC plasmas of H2\/N2 mixtures: Routes for the efficient production of NH3 and NH4+ <\/a><\/strong> DINQUIM-UCM group<\/strong><\/p>\n in coll. with GFM-CSIC group<\/p>\n [14]Can quasiclassical trajectory calculations reproduce the extreme kinetic isotope effect observed in the muonic isotopologues of the H + H2<\/sub> reaction?<\/a><\/strong> in coll. with GFM-CSIC group<\/p>\n [15]Dynamics of the D+<\/sup> + H2<\/sub> and H+<\/sup> + D2<\/sub> reactions: a detailed comparison between theory and experiment<\/a><\/strong> [16]Dynamical regimes on the Cl + H2 collisions: Inelastic rainbow scattering <\/a><\/strong> [17]The k-j-j\u00b4 vector correlation in inelastic and reactive scattering <\/a><\/strong> [18]Collisional angular momentum depolarization of OH(A) and NO(A) by Ar: a comparison of mechanisms <\/a><\/strong> [19]Interference structures in the differential cross-sections for inelastic scattering of NO by Ar <\/a><\/strong> [20]Product rotational alignment in NO(X) + Kr collisions <\/a><\/strong> [21]On te role of dynamical barriers in barrierless reactions at low energies <\/a><\/strong> LHM-UCM group<\/strong><\/p>\n [22]Vibrational excitation of adsorbed molecules by photoelectrons of very low energy: acrylonitrile on Cu (100) <\/a><\/strong> IONTRAP-UPO group<\/strong><\/p>\n [23]Vibrational study of isolated 18-crown-6 ether complexes with alkaline-earth metal cations <\/a><\/strong> [24]Crown Ether Complexes with H3<\/sub>O+<\/sup> and NH4<\/sub>+<\/sup>: Proton Localization and Proton Bridge Formation <\/a><\/strong> [25]Platinum Nanoparticles Prepared by Laser Ablation in Aqueous Solutions: Fabrication and Application to Laser Desorption Ionization <\/a><\/strong> [26]Phase behavior of hard colloidal platelets using free energy calculations <\/a><\/strong> in coll. with DINQUIM-UCM group<\/p>\n [27]Stereodynamics of the F + HD(v = 0, j = 1) reaction: direct vs. resonant mechanisms <\/a><\/strong> in coll. with DINQUIM-UCM group<\/p>\n [28]Energy dependent dynamics of the O(1D) + HCl reaction: A quantum, quasiclassical and statistical study <\/a><\/strong> in coll. with DINQUIM-UCM group<\/p>\n [29]Theoretical study of the dynamics of the Cl+O3 reaction I. Ab initio potential energy surface and quasiclassical trajectory results <\/a><\/strong> LEMQC-UMU group<\/strong><\/p>\n [30]Vibrational Dynamics of Polyatomic Molecules in Solution: Assigment, Time Evolution and Mixing of Normal Modes <\/a><\/strong> [31]Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution <\/a><\/strong> [32]Combined effect of stacking and solvation on the spontaneous mutation in DNA <\/a><\/strong> [33]Atomistic Molecular Dynamics Simulations of the Interactions of Oleic and 2-Hydroxyoleic Acids with Phosphatidylcholine Bilayers <\/a><\/strong> [34]Theoretical vibrational terms and rotational constants for the 15N substituted isotopologues of N2O calculated using normal hyperspherical coordinates <\/a><\/strong> GEM-UVA group<\/strong><\/p>\n [35]Nuclear quadrupole coupling interactions in the rotational spectrum of tryptamine<\/strong> [36]The two conformers of acetanilide unraveled using LA-MB-FTMW spectroscopy<\/strong> [37]Spectroscopic investigation of fluoroiodomethane, CH2<\/sub>Fl: Fourier-transform microwave and millimeter-\/submillimeter-wave spectroscopy and quantum-chemical calculations <\/a><\/strong> [38]Jet-Cooled Rotational Spectrum of Laser-Ablated Phenylalanine<\/a><\/strong> [39]Rapid probe of the nicotine spectra by high-resolution rotational spectroscopy<\/a><\/strong> [40]Unveiling the Shape of Aspirin in the Gas Phase<\/a><\/strong> GAPT-IAA group<\/strong><\/p>\n [41]Modelling the atmospheric CO2 10 microns non-thermal emission in Mars and Venus at high spectral resolution<\/strong> [42]Analysis of Titan CH4<\/sub> 3.3 microns upper atmospheric emission as measured by Cassini\/VIMS<\/strong> [43]Distribution of HCN in Titan\u2019s upper atmosphere from Cassini\/VIMS observations at 3 \u03bcm<\/strong> RT-IAC group<\/strong><\/p>\n [44]Determining the Magnetization of the Quiet Sun Photosphere from the Hanle Effect and Surface Dynamo Simulations<\/a><\/strong> [45]Scattering Polarization of Hydrogen Lines in Weakly Magnetized Stellar Atmospheres. I. Formulation and Application to Isothermal Models<\/a><\/strong> [46]The Hanle Effect of the Hydrogen Ly\u000b Line for Probing the Magnetism of the Solar Transition Region<\/a><\/strong>
\nVelilla, L.; Paniagua, M.; Aguado, A.<\/em>
\nInternational Journal of Quantum Chemistry (Special Issue: Proceedings from the Fourteenth European Workshop on Quantum Systems in Chemistry and Physics)
\n111; 387-399; 02\/2011
\n1.302
\nIn this work, we studied one of the many CBS extrapolation formula that has best performance to predict the total energies of the global potential energy surfaces for two-electron molecular systems, H2<\/sub> and H3<\/sub>+<\/sup>. The vibrational energies calculated from the PEC for H2 or surface for the H3+ agree with the \u201cexact values\u201d to within a few tenths of a cm\u22121.<\/p>\n
\n
\nGonz\u00e1lez-S\u00e1nchez, L; Vasyutinskii, O; Zanchet, A; Sanz-Sanz, C; Roncero, O<\/em>
\nPhysical Chemistry Chemical Physics
\n13; 13656-69; 08\/2011
\n3.453
\nA complete quantum study for the state-to-state Li + HF(v,j,m) \u2192 LiF(v\u2032,j\u2032,\u03a9\u2032) + H reactive collisions has been performed using a wave packet method, for different initial rotational states and helicity states of the reactants. The state-to-state differential cross section has been simulated, and the polarization of products extracted. It is found that the reactivity is enhanced for nearly collinear collisions, which produces a vibrational excitation of HF, needed to overcome the late barrier.<\/p>\n
\n
\nHonvault, P.; Jorfi, M.; Gonz\u00e1lez-Lezana, T.; Faure, A.; Pagani, L.<\/em>
\nPhysical Review Letters
\n107; 023201-05; 07\/2011
\n7.621
\nWe report extensive, accurate fully quantum, time-independent calculations of cross sections at low collision energies, and rate coefficients at low temperatures for the H++H2(v=0,j)\u2192H++H2(v=0,j\u2032) reaction. Different transitions are considered, especially the ortho-para conversion (j=1\u2192j\u2032=0) which is of key importance in astrophysics.<\/p>\n
\n
\nHonvault, P.; Jorfi, M.; Gonz\u00e1lez-Lezana, T.; Faure, A.; Pagani, L.<\/em>
\nPhysical Chemistry Chemical Physics
\n13; 19089\u201319100; 10\/2011
\n3.453
\nOrtho\u2013para H2 conversion reactions mediated by the exchange of a H+ proton have been investigated at very low energy for the first time by means of a time independent quantum mechanical (TIQM) approach. The relaxation ortho\u2013para process j = 1 \u2192 j\u2032 = 0 is found to be more efficient than the j = 0 \u2192 j\u2032 = 1 conversion at low temperatures, in line with the extremely small ratio between the ortho and para species of molecular hydrogen predicted at the temperature of interstellar cold molecular clouds.<\/p>\n
\n
\nDorta-Urra, A.; Zanchet, A.; Roncero, O.; Aguado, A.; Armentrout, P. B.<\/em>
\nJournal of Chemical Physics
\n135; 091102-06; 09\/2011
\n2.920
\nA quasi-classical study of the endoergic Au+(1S) + H2(X1\u03a3g+) \u2192 AuH+ (2\u03a3+) + H(2S) reaction, and isotopic variants, is performed to compare with recent experimental results. For this purpose, a new global potential energy surface has been developed based on multi-reference configuration interaction ab initio calculations. The quasi-classical trajectory results show a very good agreement with the experiments, showing the same trends for the different isotopic variants of the hydrogen molecule.<\/p>\n
\n
\nBulut, N.; Roncero, O.; Jorfi, M.; Honvault, P.<\/em>
\nJournal of Chemical Physics
\n135; 104307-15; 09\/2011
\n2.920
\nTotal reaction cross sections, state-specific rate constants, opacity functions, and product state-resolved integral cross-sections have been obtained by means of the wave packet method for several collision energies and compared with recent quasi-classical trajectory results obtained with the same potential energy surface. The rate constant for OH(v = 0, j = 0) is in good agreement with the previous theoretical values, but in disagreement with the experimental data, except at 300 K.<\/p>\n
\n
\nSanz-Sanz, C.; Roncero, O.; Vald\u00e9s, A.; Prosmiti, R.; Delgado-Barrio, G.; Villarreal, P.; Barrag\u00e1n, P.; Aguado, A.<\/em>
\nPhysical Review A
\n12\/2011; DOI:10.1103\/PhysRevA.84.060502
\n2.861
\nWe present a two-dimensional collinear, adiabatic model to describe the motion of a proton in between two hydrogen molecules which adjust their elongation to trace a minimum-energy path. Together with bound states, the predissociative, vibrationally excited states involved in the electric dipole transitions are characterized. The main qualitative features of the infrared spectra of H5<\/sub>+<\/sup> and its deuterated variant are discussed, and the effect of the temperature of the clusters is analyzed.<\/p>\n
\n
\nAslan, E.; Bulut, N.; Castillo, J.F.; Ba\u00f1ares, L.; Roncero, O.; Aoiz, F.J.<\/em>
\nThe Journal of Physical Chemistry A
\n12\/2011; DOI: 10.1021\/jp210254t
\n2.732
\nThe dynamics and kinetics of the Li + H2<\/sub>+<\/sup> reaction and its isotopic variants (D2<\/sub>+<\/sup> and T2<\/sub>+<\/sup>) have been studied by using a time-dependent wave packet (TDWP) coupled-channel (CC) method. Integral cross sections have been evaluated from the reaction probabilities at collision energies from threshold (\u22480.2 eV) up to 1.0 eV collision. The TDWP-CC results are in overall good agreement with those obtained applying the TDWP Centrifugal-Sudden (CS) approximation, showing that the CS approximation is rather accurate for the title reaction.<\/p>\n
\n
\nTanarro, I; Herrero, V. J.<\/em>
\nPlasma Sources Science and Technology
\n20; 024006-13; 04\/2011
\n2.218
\nThe effect of comparatively small pressure changes on the composition of low pressure hollow cathode dc discharges is investigated with a combination of experimental diagnostic techniques and simple models of the plasma kinetics. The plasma precursors considered are H2, Ar\/H2 mixtures, and air. In all cases, sudden characteristic composition changes are observed in the pressure interval between \u22480.5 and 3 Pa.<\/p>\n
\n
\nMart\u00ednez, R. Z.; Dom\u00e9nech, J. L.; Bermejo, D.; Di Lonardo, G.; Fusina, L.<\/em>
\nJournal of Chemical Physics
\n134; 231102-06; 06\/2011
\n2.920
\nWe report the first experimental observation of homonuclear propensity in collisional relaxation of a polyatomic molecule. A pump-probe stimulated Raman setup is used to pump population to a single rotational level of the v(2) = 1 vibrationally excited state in (13)C(12)CD(2) and then monitor the redistribution of the rotational population that has taken place after a fixed delay. The Q-branch of the 2\u03bd(2)-\u03bd(2) band shows a pattern of intensity alternation between the even and the odd rotational components. The effect can be explained by the existence of a propensity rule that favors collisional relaxation between rovibrational levels of the same parity.<\/p>\n
\n
\nP\u00e9rez-R\u00edos, J.; Tejeda, G.; Fern\u00e1ndez, J. M.; Hern\u00e1ndez, M. I.; Montero, S.<\/em>
\nJournal of Chemical Physics
\n134; 174307-18; 05\/2011
\n2.920
\nOur results provide an experimental validation of state-to-state rates for O2:O2 inelastic collisions calculated in the close-coupling approach and, indirectly, of the anisotropy of the O2-O2 intermolecular potential employed in the calculation for energies up to 300 cm\u22121.<\/p>\n
\n
\nJim\u00e9nez-Redondo, M.; Carrasco, E.; Herrero, V. J.; Tanarro, I.<\/em>
\nPhysical Chemistry Chemical Physics
\n13; 9655-9666; 04\/2011
\n3.453
\nIsotope exchange in low pressure cold plasmas of H2\/D2 mixtures has been investigated by means of mass spectrometric measurements of neutrals and ions, and kinetic model calculations. The good global agreement between measurements and simulations over the wide range of conditions sampled indicates that the model and the associated set of rate coefficients (mostly from bibliographic sources) provide a consistent picture of the kinetics and can be used for the identification of the basic processes determining the observed discharge compositions.<\/p>\n
\n
\nCarrasco, E.; Jim\u00e9nez-Redondo, M.; Tanarro, I.; Herrero, V. J.<\/em>
\nPhysical Chemistry Chemical Physics
\n13(43); 19561-19572; 10\/2011
\n3.453
\nThe chemistry in low pressure (0.8\u20138 Pa) plasmas of H2 + 10% N2 mixtures has been experimentally investigated in a hollow cathode dc reactor using electrical probes for the estimation of electron temperatures and densities, and mass spectrometry to determine the concentration of ions and stable neutral species. At the lowest pressure, products from the protonation of the precursor molecules (H3+, N2H+ and NH4+) and others from direct ionization (H2+ and NH3+) are found in comparable amounts. At the higher pressures, the ionic distribution is largely dominated by ammonium. It is found that collisions of H3+, NH3+ and N2H+ with the minor neutral component NH3 are to a great extent responsible for the final prevalence of NH4+<\/p>\n
\n
\nJambrina, P. G.; Garc\u00eda, E.; Herrero, V. J.; S\u00e1ez-R\u00e1banos, V.; Aoiz, F. J.<\/em>
\nJournal of Chemical Physics
\n135; 034310-16 ;07\/2011
\n2,920
\nRate coefficients for the mass extreme isotopologues of the H + H(2) reaction, namely, Mu + H(2), where Mu is muonium, and He\u03bc + H(2), where He\u03bc is a He atom in which one of the electrons has been replaced by a negative muon, have been calculated in the 200-1000 K temperature range by means of accurate quantum mechanical (QM) and quasiclassical trajectory (QCT) calculations and compared with the experimental and theoretical results recently reported by Fleming et al. [Science 331, 448 (2011)]. The analysis of the results shows that the large zero point energy of the MuH product is the key factor for the large KIE observed.<\/p>\n
\n
\nJambrina, P. G.; Alvari\u00f1o, J.M.; Gerlich, D.; Hankel, M.; Herrero, V. J.; S\u00e1ez-R\u00e1banos, V.; Aoiz, F. J.<\/em>
\nPhysical Chemistry Chemical Physics
\n12\/2011; DOI: 10.1039\/c2cp23479c
\n3,453
\nAn extensive set of experimental measurements on the dynamics of the H+<\/sup> + D2<\/sub> and D+<\/sup> + H2<\/sub> ion\u2013molecule reactions is compared with the results of quantum mechanical (QM), quasiclassical trajectory (QCT), and statistical quasiclassical trajectory (SQCT) calculations. The dynamical observables considered include specific rate coefficients as a function of the translational energy, thermal rate coefficients in the 100\u2013500 K temperature range. For the two reactions, the best global agreement between experiment and theory over the whole energy range corresponds to the QCT calculations. The comparison between theory and experiment also suggests that the most reliable rate coefficient measurements are those obtained with the merged beams technique.<\/p>\n
\n
\nGonz\u00e1lez-S\u00e1nchez, L.; Aldegunde, J.; Jambrina, P. G.; Aoiz, F. J.<\/em>
\nJournal of Chemical Physics
\n135; 064301-11; 08\/2011
\n2.920
\nExtensive quantum mechanical calculations covering the 0.5\u20131.5 eV total energy range and various initial rovibrational states have been carried out and used to perform a joint study of inelastic and reactive Cl + H2 collisions. The analysis of the inelastic transition probabilities has revealed the existence of two distinct dynamical regimes that correlate with low and high impact parameters, b, and are neatly separated by glory scattering.<\/p>\n
\n
\nBrouard, M; Chadwick, H; Eyles, C. J.; Aoiz, F. J.; K\u0142os, J.<\/em>
\nJournal of Chemical Physics
\n135; 084305-18; 09\/2011
\n2.920
\nQuasi-classical trajectory (QCT) methods are presented which allow characterization of the angular momentum depolarization of the products of inelastic and reactive scattering. The classical j-j\u00b4 two-vector correlation results are compared with quantum mechanical calculations, and are shown to be in good agreement. Furthermore, it is shown that the projection of j along the kinematic apse is nearly conserved for this system under thermal collision energy conditions.<\/p>\n
\n
\nBrouard, M.; Chadwick, H.; Chang, Y. P.; Eyles, C. J.; Aoiz, F. J.; K\u0142os, J.<\/em>
\nJournal of Chemical Physics
\n135; 084306(1) – (17); 09\/2011
\n2.920
\nThis paper discusses the contrasting mechanisms of collisional angular momentum depolarization of OH(A2\u03a3+) and NO(A2\u03a3+) by Ar. New experimental results are presented for the collisional depolarization of OH(A) + Ar under both thermal and superthermal collision conditions, including cross sections for loss of both angular momentum orientation and alignment. Experimental and theoretical results reveal that, as the collision energy is raised, the depolarization of OH(A) by Ar becomes more impulsive-like in nature.<\/p>\n
\n
\nEyles, C. J.; Brouard, M.; Yang, C. H.; K\u0142os, J.; Aoiz, F. J.; Gijsbertsen, A.; Wiskerke, A. E.; Stolte, S.<\/em>
\nNature Chemistry
\n3; 597\u2013602; 06\/2011
\n17.927
\nInelastic scattering is a fundamental collisional process that plays an important role in many areas of chemistry, and its detailed study can provide valuable insight into more complex chemical systems. Here, we report the measurement of differential cross-sections for the rotationally inelastic scattering of NO(X2\u03a01\/2, v=0, j=0.5, f) by Ar at a collision energy of 530 cm(-1) in unprecedented detail, with full \u039b-doublet (hence total NO parity) resolution in both the initial and final rotational quantum states. The experimental data agree remarkably well with rigorous quantum-mechanical scattering calculations, and reveal the role played by total parity in acting as a potential energy landscape filter.<\/p>\n
\n
\nMarinakis, S.; Howard, B. J.; Aoiz, F. J.; K\u0142os, J.<\/em>
\nChemical Physics Letters
\n512; 161-166; 08\/2011
\n2.280
\nQuantum mechanical (QM) close-coupling calculations have been used to study fully quantum state-resolved product differential rotational alignment in collisions of NO(X 2\u03a01\/2, v = 0, j = 0.5, f) + Kr at a collision energy of 500 cm\u22121, using the most recent ab initio potential energy surface. We show that fully quantum state-resolved differential alignment exhibits a noticeable parity-dependent behavior.<\/p>\n
\n
\nLara, M.; Jambrina, P. G.; Varandas, A. J. C.; Launay, J.-M.; Aoiz, F. J.<\/em>
\nJournal of Chemical Physics
\n135; 134313-1 134313-14; 10\/2011
\n2.920
\nReaction probabilities as a function of total angular momentum (opacity functions) and the resulting reaction cross sections for the collision of open shell S(1D) atoms with para-hydrogen have been calculated in the kinetic energy range 0.09\u201310 meV (1\u2013120 K). The quantum mechanical hyperspherical reactive scattering method and quasi-classical trajectory and statistical quasi-classical trajectory approaches were used. Two different ab initio potential energy surfaces (PESs) have been considered. The comparison of the results on both PESs is illustrative of the wealth of the dynamics at low collision energy. It is also illuminating about the difficulties encountered in modeling an all-purpose global potential energy surface.<\/p>\n
\n
\nTornero, J.; Telle, H. H.; Garc\u00eda G.; Gonz\u00e1lez-Ure\u00f1a, A. <\/em>
\nPhysical Chemistry Chemical Physics
\n13; 8475-8484; 03\/2011
\n3.453
\nIn this study, we report on a powerful method of primary photoelectron scattering by adsorbed species. Specifically, threshold-energy (Ekin,max < 0.5 eV) two-photon photoelectrons (2PPE) are used to probe acrylonitrile (ACN) molecules chemisorbed onto a Cu(100) substrate, held at room temperature. From the dynamics of the directional (perpendicular to the copper surface) electron energy loss we conclude that only a few fundamental vibrational motions of adsorbed ACN are excited. The interpretation of the excitation spectra suggests that the di-\u03c3 adsorption configuration of the terminal C- and N-atoms dominates, which agrees well with the orientation and bindings predicted in Density Functional Theory (DFT) calculations.<\/p>\n
\n
\nG\u00e1mez, F.; Hurtado, P.; Mart\u00ednez-Haya, B.; Berden, G.; Oomens, J.<\/em>
\nInternational Journal of Mass Spectrometry
\n308; 217\u2013 224; 07\/2011
\n2.009
\nLaser infrared multiple photon dissociation (IRMPD) spectroscopy has been employed to probe the C\u2013O and C\u2013C stretching vibrational modes of 18-crown-6 ether (18c6) complexes with alkaline-earth metals (Mg2+, Ca2+, Sr2+ and Ba2+) stored in the cell of a Fourier Transform Ion Cyclotron Resonance mass spectrometer. A pronounced shift of the C\u2013O stretching band, but not of the C\u2013C band, is found in comparison to the similar IRMPD spectra reported previously for the 18c6 complexes with alkali metals. This is attributed to the tighter coordination and stronger binding of the divalent alkaline-earth cations to the oxygen sites.<\/p>\n
\n
\nHurtado, P.; Gamez, F.; Hamad, S.; Martinez-Haya, B.; Steill, J. D.; Oomens, J.<\/em>
\nThe Journal of Physical Chemistry A
\n115; 7275-7282; 06\/2011
\n2.732
\nThe complexes formed by crown ethers with hydronium and ammonium cations are of key relevance for the understanding of their supramolecular behavior in protic solvents. In this work, the complexes of the 15-crown-5 (15c5) and 18-crown-6 (18c6) ethers with H3O+ and NH4+ and their deuterated variants are investigated under isolated conditions. Remarkably, an appreciable broadening of the IRMPD vibrational bands is observed for the 15c5-H3O+\/D3O+ complexes.<\/p>\n
\n
\nCueto, M.; Sanz, M.; Oujja, M.; G\u00e1mez, F.; Mart\u00ednez\u2212Haya, B.; Castillejo, M.<\/em>
\nThe Journal of Physical Chemistry C
\n115 (45); 22217\u201322224; 10\/2011
\n4.524
\nAqueous suspensions of platinum colloidal nanoparticles of varying size and polydispersity have been produced by ablation of a platinum target with a nanosecond Q-switched Nd:YAG laser. Ultraviolet ablation of Pt at 266 nm, reported here for the first time, produces crystalline nanoparticles of small size (1\u20134 nm diameter), with a weak onset of larger particles (6\u20138 nm).<\/p>\n
\n
\nMarechal, M.; Cuetos, A.; Mart\u00ednez-Haya, B.; Dijkstra, M.<\/em>
\nJournal of Chemical Physics
\n134; 094501-13; 03\/2011
\n2.920
\nWe investigate the phase behavior of a model for colloidal hard platelets and rigid discotic molecules: oblate hard spherocylinders (OHSC). We perform free energy calculations using Monte Carlo simulations to map out the phase diagram as a function of the aspect ratio L\/D of the particles. Although we have found a cubatic phase, it was shown to be definitely unstable, whereas the stability of the cubatic phase of cut spheres is still disputed. Finally, we also show that the phase boundaries differ significantly from those for cut spheres. These are remarkable consequences of a subtle change in particle shape, which show that for a detailed comparison with the phase behavior of experimental particles, the OHSC should be used as a model particle.<\/p>\n
\n
\nAldegunde, J.; Jambrina, P. G.; De Miranda, M. P.; S\u00e1ez-R\u00e1banos, V.; Aoiz, F. J.<\/em>
\nPhysical Chemistry Chemical Physics
\n13; 8345-8358; 02\/2011
\n3.453
\nThe stereodynamics and mechanism of the F + HD(v = 0, j = 1) \u2192 HF (DF) + D (H) reactions have been thoroughly analysed at collision energies in the 0\u2013160 meV range. Specifically, this study is focused on (i) the comparison between the stereodynamics of the collisions leading to HF and DF formation, and (ii) the stereodynamical fingerprints of the resonance that occurs at low collision energies in the HF channel and whose manifestation in the total cross section is greatly diminished for initial j > 0. The evolution of the PPs with the collision energy differs markedly between the two reaction channels. For the DF channel, the PP values are small and change very little in the energy range in which DF formation is appreciable. In contrast, rapid fluctuations in the magnitude and sign of the PPs are observed in the HF channel at low collision energies in and around the resonance. As the collision energy increases, direct (non-resonant) scattering prevails, and the various quantities are reasonably well accounted for by the QCT calculations, as in the case of the DF channel.<\/p>\n
\n
\nBargue\u00f1o, P.; Jambrina, P. G.; Alvari\u00f1o, J. M.; Men\u00e9ndez, M.; Verdasco, E.; Hankel, M.; Smith, S. C.; Aoiz, F. J.; Gonz\u00e1lez-Lezana, T.<\/em>
\nPhysical Chemistry Chemical Physics
\n13; 8502\u20138514; 04\/2011
\n3.453
\nThe dynamics of the reaction O(1D) + HCl \u2192 ClO + H, OH + Cl has been investigated in detail by means of a time-dependent wave packet (TDWP) method in comparison with quasiclassical trajectory (QCT) and statistical approaches on the ground potential energy surface. Fully coupled quantum mechanical (QM) reaction probabilities for high values of the total angular momentum (J \u2264 50) are reported for the first time. For the OH + Cl arrangement, only QCT probabilities are found to agree with the QM values. This suggests that the dynamics of the reaction are controlled by a direct mechanism. The comparison between the QCT and QM-TDWP results in the whole range of collision energies lends credence to the QCT description of the dynamics of this reaction.<\/p>\n
\n
\nCastillo, J. F.; Aoiz, F. J.; Mart\u00ednez-Haya, B.<\/em>
\nPhysical Chemistry Chemical Physics
\n13; 8537-8548; 04\/2011
\n3.453
\nWe present a global full dimensional potential energy surface (PES) for the Cl + O3 \u2192 ClO + O2 reaction, which is an elementary step in a catalytic cycle that leads to the destruction of ozone in the stratosphere. The calculated product vibrational distributions (strongly inverted for ClO) and rate constants are compared with experimental determinations. Differential cross sections (DCS) summed over all final states are found to be in fairly good agreement with those derived from crossed molecular beam experiments.<\/p>\n
\n
\nKalstein, A.; Fernandez-Alberti, S: Bastida, A.; Soler, M.A.; Faraq, M.H.; Z\u00fa\u00f1iga, J.; Requena, A.<\/em>
\nTheoretical Chemistry Accounts
\n128; 769-782; 10\/2010
\n2.903
\nwe describe a novel method to assign the INMs using the ENMs as templates, which provides a unique relationship between the two sets of normal modes. The method is based specifically on the use of the so-called Min-Cost or Min-Sum algorithm, duly adapted to our problem, to maximize the overlaps between the two sets of modes. The usefulness of the method is illustrated by carrying out equilibrium molecular dynamics (MD) simulations of the deuterated N-methylacetamide (NMAD) molecule in D2O solution.<\/p>\n
\n
\nIngoso, F.; Monard, G; Faraq, M.H.; Bastida, A.; Ruiz-L\u00f3pez, M.F.<\/em>
\nJournal of Chemical Theory and Computation
\n7 (6); 1840\u20131849; 05\/2011
\n5.138
\nWe present a study of the infrared spectrum of N-methyl acetamide (NMA) performed by using molecular dynamics (MD) with a quantum electronic Hamiltonian. A recently developed method, based on the Born\u2013Oppenheimer approximation and on a semiempirical level of quantum chemistry (SEBOMD), is employed. We focus on the solvent effect on the infrared spectrum of the solute, on its geometry, and on its electrostatic properties. We find a satisfying agreement between our model and experimental measurements, not only for the solvent shift but also for the structural and electrostatic properties of the solute. It is stressed the importance of mutual polarization and charge transfer in an accurate modeling of the solute\u2013solvent interactions.<\/p>\n
\n
\nCer\u00f3n-Carrasco, J. P.; Z\u00fa\u00f1iga, J.; Requena, A.; Perpete, E.; Michaux, C.; Jacquemin, D.<\/em>
\nPhysical Chemistry Chemical Physics
\n13; 14584-14589; 06\/2011
\n3.453
\nIn DNA, base pairs are involved in two reciprocal interactions: interbase hydrogen bonds and stacking. Furthermore, base pairs also undergo the effects of the external entities present in the biological environment, such as water molecules and cations. In this contribution, the double spontaneous mutation has been studied with hybrid theoretical tools in a DNA-embedded guanine\u2013cytosine model accounting for the impact of the first hydration shell. According to our findings, the combination of the neighboring base pairs and surrounding water molecules plays a crucial role in the double proton transfer.<\/p>\n
\n
\nCerezo, J.; Z\u00fa\u00f1iga, J.; Bastida, A.; Requena, A.; Cer\u00f3n-Carrasco, J. P.<\/em>
\nThe Journal of Physical Chemistry B
\n115 (40); 11727\u201311738; 09\/2011
\n3.603
\nFatty oleic acid (OA) and, recently, its derivative 2-hydroxyoleic acid (2OHOA) have been reported to display an important therapeutic activity. To understand better these therapeutic effects at the molecular and cellular levels, in this work we have carried out molecular dynamics simulations. The results from these simulations show that accumulation of OA and 2OHOA up to high concentrations induces only small structural changes in the bilayers. An increase of the mobility of the lipid and fatty acid chains at rising fatty acid concentrations is also observed.<\/p>\n
\n
\nZ\u00fa\u00f1iga, J.; Bastida, A.; Requena, A.<\/em>
\nJournal of Quantitative Spectroscopy and Radiative Transfer
\n113, Issue 1; 26-46; 01\/2012
\n2.331
\nWe calculate variationally vibrational terms and rotational constants of the 15N substituted isotoplogues of nitrous oxide. Variational calculations are preformed using normal hyperspherical coordinates. The spectroscopic constants calculated show an excellent agreement with those experimentally observed. Predicted calculated values of the spectroscopic constants for unobserved vibrational bands are reported.<\/p>\n
\n
\nAlonso, J.L.; Cortijo, V.; Mata, S.; P\u00e9rez, C.; Cabezas, C.; L\u00f3pez, J.C.; Caminati, W.<\/em>
\nJournal of Molecular Spectroscopy
\n269; 41\u201348; 05\/2011
\n1.497
\nFour conformers of tryptamine have been detected in a supersonic expansion and characterized by laser ablation molecular beam Fourier transform microwave spectroscopy LA-MB-FTMW in the 5\u201310 GHz frequency range. The quadrupole hyperfine structure originated by two 14N nuclei has been completely resolved for all conformers and used for their unambiguous identification.<\/p>\n
\n
\nCabezas, C.; Varela, M.; Caminati, W.; Mata, S.; L\u00f3pez, J.C.; Alonso, J.L.<\/em>
\nJournal of Molecular Spectroscopy
\n268; 42\u201346; 08\/2011
\n1.497
\nAcetanilide has been investigated by laser ablation molecular beam Fourier transform microwave LA-MB-FTMW spectroscopy. The rotational spectrum of both trans and cis conformers have been analyzed to determine the rotational and 14N quadrupole coupling the constants. The spectrum of the less abundant cis conformer has been assigned for the first time.<\/p>\n
\n
\nPuzzarini, C.; Cazzoli, G.; L\u00f3pez, J.C.; Alonso, J.L.; Baldacci, A.; Baldan, A.; Stopkowicz, S.; Cheng, L.; Gauss, J.<\/em>
\nThe Journal of Chemical Physics
\n134; 174312; 05\/2011
\n2.920
\nThe rotational spectrum of fluoroiodomethane, CH2<\/sub>Fl, has been recorded and assigned. Accurate values are reported for the ground-state rotational constants, all quartic, sextic, and two octic centrifugal-distortion constants. The relativistic corrections to the dipole moment, essential for the accurate theoretical prediction of the dipole moment and quadrupole-coupling constants, amount to up to 34% and to the iodine quadrupole-coupling tensor to about 15\u201316% of the total values.<\/p>\n
\n
\nP\u00e9rez, C.; Mata, S.; Blanco, S.; L\u00f3pez, J.C.; Alonso, J.L.<\/em>
\nThe Journal of Physical Chemistry A
\n05\/2011; DOI: 10.1021\/jp200800a
\n2.732
\nThe rotational spectrum of neutral phenylalanine has been recorded for the first time using laser-ablation molecular-beam Fourier transform microwave spectroscopy (LA-MB-FTMW). Two conformers stabilized by conjugative O-H\u00b7\u00b7\u00b7N and N-H\u00b7\u00b7\u00b7\u03c0 hydrogen bond interactions have been conclusively identified on the basis of experimental values of rotational and (14)N nuclear quadrupole coupling constants.<\/p>\n
\n
\nGrabow, J.-U.; Mata, S.; Alonso, J.L.; Pe\u00f1a, I.; Blanco, S.; L\u00f3pez, J.C.; Cabezas, C.; <\/em>
\nPhysical Chemistry Chemical Physics
\n10\/2011; DOI:10.1039\/C1CP22197C
\n3.453
\nThe rotational, centrifugal distortion and hyperfine quadrupole coupling constants of two conformers of nicotine have been determined and found to be in N-methyl trans configurations with the pyridine and pyrrolidine rings perpendicular to one another. The quadrupole hyperfine structure originated by two 14<\/sup>N nuclei has been completely resolved for both conformers and used for their unambiguous identification.<\/p>\n
\n
\nCabezas, C.; Alonso, J.L.; L\u00f3pez, J.C.; Mata, S.; <\/em>
\nAngewandte Chemie International Edition
\n12\/2011; DOI: 10.1002\/anie.201106621
\n12.73
\nThe first high-resolution study of isolated gas-phase acetyl salicylic acid (aspirin) is reported. Solid aspirin was vaporized by laser ablation, expanded in a supersonic jet, and characterized by Fourier transform microwave spectroscopy. Two different neutral structures have been identified from the analysis of the rotational spectrum.<\/p>\n
\n
\nLopez-Valverde, M.A.; Sonnabend, G.; Sornig, M.; Kroetz, P.<\/em>
\nPlanetary and Space Science
\n59; 999\u20131009; 08\/2011
\n2.344
\nA study of the CO(2) atmospheric emissions at 10 microns in the upper atmospheres of Mars and Venus is performed in order to explain a number of ground-based measurements of these emissions recently taken at very high spectral resolution in both planets. The larger solar flux available on Venus is found to produce larger vibrational populations and stronger emissions than equivalent atmospheric layers on Mars, in agreement with the observations. A number of perturbation studies were used to determine the exact emission altitudes, or weighting function peaks, for usual nadir sounding. The sensitivity of the emission to non-LTE model uncertainties and to atmospheric variations in temperature and CO(2) density is also presented. The dependence with the solar zenith angle and with the emission angle, as obtained with this model, could also be useful for guiding future observations.<\/p>\n
\n
\nGarc\u00eda-Comas, M.; L\u00f3pez-Puertas, M.; Funke, B.; Dinelli, B.; Moriconi, M.L.; Adriani, A.; Molina, A.; Coradini, A.<\/em>
\nIcarus
\n214; 571\u2013583; 03\/2011
\n3.813
\nAfter molecular nitrogen, methane is the most abundant species in Titan\u2019s atmosphere and plays a major role in its energy budget and its chemistry. Methane has strong bands at 3.3 microns emitting mainly at daytime after absorption of solar radiation. This emission is strongly affected by non-local thermodynamic equilibrium (non-LTE) in Titan\u2019s upper atmosphere and, hence, an accurate modeling of the non-LTE populations of the emitting vibrational levels is necessary for its analysis. We present a sophisticated and extensive non-LTE model which considers 22 CH4<\/sub> levels and takes into account all known excitation mechanisms in which they take part. Our retrievals show good agreement with previous measurements and model results, supporting a weak deviation from well mixed values from the lower atmosphere up to 1000 km.<\/p>\n
\n
\nAdriani, A.; Dinelli, B.; L\u00f3pez-Puertas, M.; Garc\u00eda-Comas, M.; Moriconi, M.L.; D\u2019Aversa, E.; Funke, B.; Coradini, A.<\/em>
\nIcarus
\n214; 584\u2013595; 08\/2011
\n3.813
\nCassini\/VIMS limb observations have been used to retrieve vertical profiles of hydrogen cyanide (HCN) from its 3 \u03bcm emission in the region from 600 to 1100 km altitude at daytime. While the daytime emission is large up to about 1100 km, it vanishes at nighttime at very low altitudes, suggesting that the daytime emission originates under non-LTE conditions. We present the first concentration retrieval of HCN by Cassini-VIMS limb observations of the Titan upper atmosphere. HCN is thought to play an important role in the chemistry and in determining the thermal structure of Titan\u2019s thermosphere. A model for non-LTE HCN emission in Titan atmospheric condition has been developed for the purpose.<\/p>\n
\n
\nShchukina, N.; Trujillo-Bueno, J.<\/em>
\nThe Astrophysical Journal
\n731; L21; 04\/2011
\n5.158
\nIt is shown that the scattering polarization amplitudes observed in the Sr I 4607 A line can be explained only after enhancing the magnetic strength of the photospheric model by a sizable scaling factor, F\u224810, which implies an average B\u2248130 G in the upper photosphere.<\/p>\n
\n
\nStep\u00e1n, J.; Trujillo-Bueno, J.<\/em>
\nThe Astrophysical Journal
\n732; 80; 05\/2011
\n6.063
\nHere we report on a basic theoretical investigation of the linear polarization produced by scattering processes and the Hanle effect in Ly\u03b1, Ly\u03b2, and H\u03b1 taking into account multilevel radiative transfer effects in an isothermal stellar atmosphere model, the fine-structure of the hydrogen levels, as well as the impact of collisions with electrons and protons. We demonstrate that the linear polarization profile of the H\u03b1 line is sensitive to the presence of magnetic field gradients in the line core formation region, and that in solar-like chromospheres selective absorption of polarization components does not play any significant role in the emergent scattering polarization.<\/p>\n
\n
\nTrujillo-Bueno, J.; Step\u00e1n, J.; Casini, R.<\/em>
\nThe Astrophysical Journal
\n738; L11; 08\/2011
\n5.158
\nWe present some theoretical predictions concerning the amplitude and magnetic sensitivity of the linear-polarization signals produced by scattering processes in the hydrogen Ly\u03b1 line of the solar transition region. To this end, we have calculated the atomic-level polarization (population imbalances and quantum coherences) induced by anisotropic radiation pumping in semiempirical and hydrodynamical models of the solar atmosphere, taking into account radiative transfer and the Hanle effect caused by the presence of organized and random magnetic fields. The line-center amplitudes of the emergent linear-polarization signals are found to vary typically between 0.1% and 1%, depending on the scattering geometry and the strength and orientation of the magnetic field. The results shown here encourage the development of UV polarimeters for sounding rockets and space telescopes with the aim of opening up a diagnostic window for magnetic field measurements in the upper chromosphere and transition region of the Sun.<\/p>\n
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