Molecular electric polarizabilities. CI and explicitly correlated electric-field-variant functions. Calculation of the polarizability of H2

Krzysztof Szalewicz, Ludwik Adamowicz, Andrzej J. Sadlej

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

The concept of the so-called electric-field-variant (EFV) functions (functions with explicit dependence on the external electric field strength) is applied within the CI method. A similar treatment of the electric-field perturbation is also proposed for gaussian geminals. Both methods are illustrated by calculation of the static electric dipole polarizability of H2. With variation of a single parameter, which enters both the perturbed function and the second-order perturbed energy, accurate polarizability values can be obtained without any explicit extension of the set of functions employed for the unperturbed system.

Original languageEnglish (US)
Pages (from-to)548-552
Number of pages5
JournalChemical Physics Letters
Volume61
Issue number3
DOIs
StatePublished - Mar 1 1979
Externally publishedYes

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Electric fields
electric fields
electric field strength
electric dipoles
perturbation
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Molecular electric polarizabilities. CI and explicitly correlated electric-field-variant functions. Calculation of the polarizability of H2. / Szalewicz, Krzysztof; Adamowicz, Ludwik; Sadlej, Andrzej J.

In: Chemical Physics Letters, Vol. 61, No. 3, 01.03.1979, p. 548-552.

Research output: Contribution to journalArticle

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