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 journalArticlepeer-review

70 Scopus citations

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 (US)
Pages (from-to)3079-3082
Number of pages4
JournalJournal of Chemical Physics
Volume118
Issue number7
DOIs
StatePublished - Feb 15 2003

ASJC Scopus subject areas

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

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