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 Scopus citations

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
Publication statusPublished - Aug 29 2003

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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

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