2013

[178][1]           J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, N. F. Zobov, A. R. Al Derzi, C. Fábri, A. Z. Fazliev, T. Furtenbacher, I. E. Gordon, L. Lodi, and I. I. Mizus, IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part III. Energy Levels and Transition Wavenumbers for H216O, J. Quant. Spectr. Rad. Transfer 2013, 117, 29-58. http://dx.doi.org/10.1016/j.jqsrt.2012.10.002 [PDF(1821 kB)]

[179][2]           T. Furtenbacher, T. Szidarovszky, C. Fábri, and A. G. Császár, MARVEL Analysis of the Rotational-Vibrational States of the Molecular Ions H2D+ and D2H+, Phys. Chem. Chem. Phys. (Themed Issue on Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters) 2013, 15, 10181-10193.http://dx.doi.org/10.1039/C3CP44610G [PDF(3333 kB)]

[180][3]           J. Demaison, H.-D. Rudolph, and A. G. Császár, Deformation of the Benzene Ring upon Fluorination: Equilibrium Structures of All Fluorobenzenes, Mol. Phys. (Trygve Helgaker Special Issue)  2013, 111(9-11), 1539-1562. http://dx.doi.org/10.1080/00268976.2013.793843 [PDF(346 kB)]

[181][4]           C. Fábri, A. G. Császár, and G. Czakó, Reduced-Dimensional Quantum Computations for the Rotational-Vibrational Dynamics of F--CH4 and F--CH2D2, J. Phys. Chem. A (Joel Bowman Festschrift) 2013, 117, 6975-6983.http://dx.doi.org/10.1021/jp312160n [PDF(1616 kB)]

[182][5]           T. Szidarovszky and A. G. Császár, Low-Lying Quasibound Rovibrational States of H216O, Mol. Phys. (Martin Quack Special Issue)  2013, 111(14-15), 2131-2146. http://dx.doi.org/10.1080/00268976.2013.793831 [PDF(1195 kB)]

[183][6]           I. Szabó, A. G. Császár, and G. Czakó, Dynamics of the F- + CH3Cl → Cl- + CH3F SN2 Reaction on a Chemically Accurate Potential Energy Surface, Chem. Sci. 2013, 4, 4362-4370. http://dx.doi.org/10.1039/C3SC52157E [PDF(2004 kB)]

[184][7]           H. D. Rudolph, J. Demaison, and A. G. Császár, Accurate Determination of the Deformation of the Benzene Ring upon Substitution: Equilibrium Structures of Benzonitrile and Phenylacetylene, J. Phys. Chem. A 2013, 117, 12969-12982. http://dx.doi.org/10.1021/jp408208s [PDF(891 kB)]

[185][8]           T. Furtenbacher, T. Szidarovszky, E. Mátyus, C. Fábri, and A. G. Császár, Analysis of the Rotational-Vibrational States of the Molecular Ion H3+, J. Chem. Theory Comput. 2013, 9, 5471-5478. http://dx.doi.org/10.1021/ct4004355 [PDF(952 kB)]

[186][9]           J. Demaison, A. G. Császár, P. Groner, H. D. Rudolph, and N. C. Craig, Semiexperimental Equilibrium Structures of cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers, J. Phys. Chem. A 2013, 117(49), 13166-13175. http://dx.doi.org/10.1021/jp4098183 [PDF(310 kB)]