Charge asymmetry in pure vibrational states of the HD molecule

Sergiy Bubin, Filip Leonarski, Monika Stanke, Ludwik Adamowicz

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Very accurate variational calculations of all rotationless states (also called pure vibrational states) of the HD molecule have been performed within the framework that does not assume the Born-Oppenheimer (BO) approximation. The non-BO wave functions of the states describing the internal motion of the proton, the deuteron, and the two electrons were expanded in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. Up to 6000 functions were used for each state. Both linear and nonlinear parameters of the wave functions of all 18 states were optimized with a procedure that employs the analytical gradient of the energy with respect to the nonlinear parameters of the Gaussians. These wave functions were used to calculate expectation values of the interparticle distances and some other related quantities. The results allow elucidation of the charge asymmetry in HD as a function of the vibrational excitation.

Original languageEnglish
Article number124120
JournalJournal of Chemical Physics
Volume130
Issue number12
DOIs
Publication statusPublished - 2009
Externally publishedYes

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Wave functions
vibrational states
asymmetry
wave functions
Molecules
Born approximation
molecules
Born-Oppenheimer approximation
Deuterium
deuterons
Protons
gradients
protons
Electrons
excitation
electrons
energy

ASJC Scopus subject areas

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

Cite this

Charge asymmetry in pure vibrational states of the HD molecule. / Bubin, Sergiy; Leonarski, Filip; Stanke, Monika; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 130, No. 12, 124120, 2009.

Research output: Contribution to journalArticle

Bubin, Sergiy ; Leonarski, Filip ; Stanke, Monika ; Adamowicz, Ludwik. / Charge asymmetry in pure vibrational states of the HD molecule. In: Journal of Chemical Physics. 2009 ; Vol. 130, No. 12.
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