Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD

Mauricio Cafiero, Ludwik Adamowicz, Miquel Duran, Josep M. Luis

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

We present fully nonadiabatic as well as Born-Oppenheimer calculations of the dipole moments and static polarizabilites of LiH and LiD. The nonadiabatic calculations are done in a basis of explicitly correlated gaussian functions. The electronic Born-Oppenheimer values are corrected for vibrational contributions using the numerical Numerov-Cooley method including all orders of anharmonicity. A comparison between the two methods does not suggest any substantial disagreement in absolute values or the isotopic differences of the calculated properties.

Original languageEnglish (US)
Pages (from-to)113-122
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume633
Issue number2-3
DOIs
StatePublished - Aug 29 2003

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Dipole moment
dipole moments
electronics

Keywords

  • Correlated gaussian
  • Dipole moment
  • Electrical properties
  • LiH
  • Nonadiabatic
  • Numerov-Cooley
  • Polarizability

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD. / Cafiero, Mauricio; Adamowicz, Ludwik; Duran, Miquel; Luis, Josep M.

In: Journal of Molecular Structure: THEOCHEM, Vol. 633, No. 2-3, 29.08.2003, p. 113-122.

Research output: Contribution to journalArticle

Cafiero, Mauricio ; Adamowicz, Ludwik ; Duran, Miquel ; Luis, Josep M. / Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD. In: Journal of Molecular Structure: THEOCHEM. 2003 ; Vol. 633, No. 2-3. pp. 113-122.
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