Non-adiabatic corrections to the energies of the pure vibrational states of H2

Sergiy Bubin; Filip Leonarski; Monika Stanke; Ludwik Adamowicz

doi:10.1016/j.cplett.2009.06.060

Non-adiabatic corrections to the energies of the pure vibrational states of H₂

Sergiy Bubin, Filip Leonarski, Monika Stanke, Ludwik Adamowicz

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Abstract

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.

Original language	English (US)
Pages (from-to)	12-16
Number of pages	5
Journal	Chemical Physics Letters
Volume	477
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2009.06.060
State	Published - Jul 28 2009

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2009.06.060

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title = "Non-adiabatic corrections to the energies of the pure vibrational states of H2",

abstract = "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.",

author = "Sergiy Bubin and Filip Leonarski and Monika Stanke and Ludwik Adamowicz",

note = "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.",

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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.

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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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Non-adiabatic corrections to the energies of the pure vibrational states of H₂

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