Numerical multiconfiguration self-consistent-field calculations on the first excited state of LiH-

Ludwik Adamowicz, E. A. McCullough

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

We have carried out numerical multiconfiguration self-consistent-field (MCSCF) calculations on the first excited state of LiH- in order to investigate the importance of electron correlation in excited states of anions of highly polar molecules. A discussion of the configuration selection and orbital optimization procedures is given. Comparison calculations were carried out on LiH so that an estimate of the electron binding energy could be made. Our best estimate, 95 μhartrees, is compared with the pseudopotential value obtained by Garrett. Some possible general conclusions regarding electron correlation in excited-state anions of this type are presented.

Original languageEnglish (US)
Pages (from-to)2045-2048
Number of pages4
JournalJournal of Physical Chemistry
Volume88
Issue number10
StatePublished - 1984
Externally publishedYes

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Excited states
self consistent fields
Electron correlations
Anions
Negative ions
anions
excitation
electrons
estimates
Binding energy
pseudopotentials
binding energy
orbitals
Molecules
optimization
Electrons
configurations
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Numerical multiconfiguration self-consistent-field calculations on the first excited state of LiH-. / Adamowicz, Ludwik; McCullough, E. A.

In: Journal of Physical Chemistry, Vol. 88, No. 10, 1984, p. 2045-2048.

Research output: Contribution to journalArticle

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