Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

Ludwik Adamowicz, Monika Stanke, Erik Tellgren, Trygve Helgaker

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Test ECG calculations are performed for the HD molecule.

Original languageEnglish (US)
Pages (from-to)87-90
Number of pages4
JournalChemical Physics Letters
Volume682
DOIs
StatePublished - 2017

ASJC Scopus subject areas

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

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