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

Ludwik Adamowicz; E. A. McCullough

doi:10.1021/j150654a022

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

Ludwik Adamowicz, E. A. McCullough

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43 Scopus citations

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 language	English (US)
Pages (from-to)	2045-2048
Number of pages	4
Journal	Journal of physical chemistry
Volume	88
Issue number	10
DOIs	https://doi.org/10.1021/j150654a022
State	Published - 1984
Externally published	Yes

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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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.",

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year = "1984",

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AU - Adamowicz, Ludwik

AU - McCullough, E. A.

PY - 1984

Y1 - 1984

N2 - 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.

AB - 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.

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

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