2013
[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.
[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)]
[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)]
[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)]
[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)]
[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)]
[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)]
[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)]
[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)]