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 |
| State | Published - 1984 |
| Externally published | Yes |
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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 journal › Article
}
TY - JOUR
T1 - Numerical multiconfiguration self-consistent-field calculations on the first excited state of LiH-
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.
UR - http://www.scopus.com/inward/record.url?scp=0001653492&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001653492&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0001653492
VL - 88
SP - 2045
EP - 2048
JO - Journal of Physical Chemistry
JF - Journal of Physical Chemistry
SN - 0022-3654
IS - 10
ER -