Non-Born-Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions

Mauricio Cafiero, Ludwik Adamowicz

Research output: Contribution to journalArticle

26 Scopus citations

Abstract

Non-Born-Oppenheimer calculations of the electrical static polarizability of lithium hydride molecule were presented. Molecular properties were calculated by expanding the non-BO wave functions in a basis of floating spherical explicitly correlated Gaussians. Energy obtained at different electric field strength was numerically differentiated to calculate the polarizability. Integrals and energy gradients needed to perform the calculations were derived and the result obtained for polarizability was 29.57 au.

Original languageEnglish (US)
Pages (from-to)5557-5564
Number of pages8
JournalJournal of Chemical Physics
Volume116
Issue number13
DOIs
StatePublished - Apr 1 2002

ASJC Scopus subject areas

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

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