An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N = 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions

Keeper L. Sharkey, N. Kirnosov, Ludwik Adamowicz

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

An algorithm for quantum mechanical variational calculations of bound states of diatomic molecules corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. The approach employs all-particle explicitly correlated Gaussian function for the wave-function expansion. The algorithm is tested in the calculations of the N = 1, v = 0,., 22 states of the HD+ ion.

Original languageEnglish (US)
Article number164119
JournalThe Journal of Chemical Physics
Volume139
Issue number16
DOIs
StatePublished - Oct 28 2013

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diatomic molecules
Excited states
Molecules
Angular momentum
Wave functions
quantum numbers
excitation
angular momentum
wave functions
Ions
expansion
ions

ASJC Scopus subject areas

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

Cite this

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