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

5 Citations (Scopus)

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

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Hamiltonians
Magnetic fields
Molecules
Deuterium
Bond length
magnetic fields
Kinetic energy
Ground state
deuterons
center of mass
Mathematical operators
Protons
molecules
field strength
kinetic energy
alignment
operators
orbitals
ground state
protons

ASJC Scopus subject areas

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

Cite this

Non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field. / Adamowicz, Ludwik; Tellgren, Erik I.; Helgaker, Trygve.

In: Chemical Physics Letters, Vol. 639, 16.10.2015, p. 295-299.

Research output: Contribution to journalArticle

Adamowicz, Ludwik ; Tellgren, Erik I. ; Helgaker, Trygve. / Non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field. In: Chemical Physics Letters. 2015 ; Vol. 639. pp. 295-299.
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