Non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field

Ludwik Adamowicz, Erik I. Tellgren, Trygve Helgaker

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

An effective variational non-Born-Oppenheimer method is applied to calculate the ground state of the HD molecule in a strong magnetic field. 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. Orbital basis sets are used for the deuteron, the proton, and the electrons. Based on the calculated expectation values, it is determined that, with increasing field strength, the bond length decreases and the alignment of the molecule with the field increases.

Original languageEnglish (US)
Pages (from-to)295-299
Number of pages5
JournalChemical Physics Letters
Volume639
DOIs
StatePublished - Oct 16 2015

ASJC Scopus subject areas

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

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