TY - JOUR
T1 - Non-adiabatic corrections to the energies of the pure vibrational states of H2
AU - Bubin, Sergiy
AU - Leonarski, Filip
AU - Stanke, Monika
AU - Adamowicz, Ludwik
N1 - Funding Information:
This work has been supported in by the National Science Foundation under Grant CHE0518610. We are grateful to the University of Arizona Center of Computing and Information Technology for using their supercomputer resources.
PY - 2009/7/28
Y1 - 2009/7/28
N2 - Nonrelativistic energies of all fifteen pure vibrational states of the H2 molecule have been recalculated with much higher accuracy than before. In the calculations we employed explicitly correlated Gaussian functions and an approach where the Born-Oppenheimer (BO) approximation is not assumed. The wave function of each state was expanded in terms of 10 000 Gaussians whose nonlinear parameters were optimized using a procedure involving the analytical energy gradient. The obtained non-BO energies combined with the recent BO adiabatic energies of Pachucki and Komasa [K. Pachucki, J. Komasa, J. Chem. Phys. 129 (2008) 034102] allowed us to determine new improved values of the non-adiabatic corrections for the considered states.
AB - Nonrelativistic energies of all fifteen pure vibrational states of the H2 molecule have been recalculated with much higher accuracy than before. In the calculations we employed explicitly correlated Gaussian functions and an approach where the Born-Oppenheimer (BO) approximation is not assumed. The wave function of each state was expanded in terms of 10 000 Gaussians whose nonlinear parameters were optimized using a procedure involving the analytical energy gradient. The obtained non-BO energies combined with the recent BO adiabatic energies of Pachucki and Komasa [K. Pachucki, J. Komasa, J. Chem. Phys. 129 (2008) 034102] allowed us to determine new improved values of the non-adiabatic corrections for the considered states.
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U2 - 10.1016/j.cplett.2009.06.060
DO - 10.1016/j.cplett.2009.06.060
M3 - Article
AN - SCOPUS:67650761057
VL - 477
SP - 12
EP - 16
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -