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

Sergiy Bubin, Filip Leonarski, Monika Stanke, Ludwik Adamowicz

Research output: Contribution to journalArticle

31 Citations (Scopus)

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 languageEnglish
Pages (from-to)12-16
Number of pages5
JournalChemical Physics Letters
Volume477
Issue number1-3
DOIs
Publication statusPublished - Jul 28 2009
Externally publishedYes

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Born approximation
Wave functions
vibrational states
Molecules
Born-Oppenheimer approximation
energy
wave functions
gradients
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Non-adiabatic corrections to the energies of the pure vibrational states of H2. / Bubin, Sergiy; Leonarski, Filip; Stanke, Monika; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 477, No. 1-3, 28.07.2009, p. 12-16.

Research output: Contribution to journalArticle

Bubin, Sergiy ; Leonarski, Filip ; Stanke, Monika ; Adamowicz, Ludwik. / Non-adiabatic corrections to the energies of the pure vibrational states of H2. In: Chemical Physics Letters. 2009 ; Vol. 477, No. 1-3. pp. 12-16.
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