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 Citations (Scopus)

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

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Excited states
Born approximation
nuclei
Wave functions
excitation
Born-Oppenheimer approximation
Ions
molecular ions
wave functions
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations : Vibrationally excited states of HD+. / Bubin, Sergiy; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 403, No. 1-3, 14.02.2005, p. 185-191.

Research output: Contribution to journalArticle

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