Variational calculations of excited states with zero total angular momentum (vibrational spectrum) of H2 without use the Born-Oppenheimer approximation

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

67 Citations (Scopus)

Abstract

Variational, non-Born-Oppenheimer calculations of excited states with zero total angular momentum of H2 molecule were presented. Totally spherically symmetric wave functions were used in the calculations. It was found that very high accuracy in calculations can be achieved by expanding the wave functions in terms of explicitly correlated Gaussian functions.

Original languageEnglish
Pages (from-to)3079-3082
Number of pages4
JournalJournal of Chemical Physics
Volume118
Issue number7
DOIs
Publication statusPublished - Feb 15 2003
Externally publishedYes

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Born approximation
Born-Oppenheimer approximation
Angular momentum
Vibrational spectra
Excited states
vibrational spectra
angular momentum
Wave functions
wave functions
excitation
Molecules
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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