Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations: Vibrationally excited states of HD+

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

21 Scopus citations

Abstract

In the present work, we studied HD+ (dpe) molecular ion in the framework of variational method without assuming the Born-Oppenheimer approximation. The non-adiabatic wave function was expanded in terms of explicitly correlated Gaussian basis functions. An algorithm for calculating the nucleus-nucleus correlation function (i.e., the probability density of one nucleus in the reference frame where the other one is at the origin) was derived, implemented, and used to depict all bound states of HD+ with zero rotational energy.

Original languageEnglish (US)
Pages (from-to)185-191
Number of pages7
JournalChemical Physics Letters
Volume403
Issue number1-3
DOIs
StatePublished - Feb 14 2005
Externally publishedYes

ASJC Scopus subject areas

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

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