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 journalArticlepeer-review

15 Scopus citations

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
JournalJournal of Chemical Physics
Volume139
Issue number16
DOIs
StatePublished - Oct 28 2013

ASJC Scopus subject areas

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

Fingerprint

Dive into the research topics of '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'. Together they form a unique fingerprint.

Cite this