DOI: 10.1063/1.431229. An equations of motion approach for open shell systems

An equations of motion approach for open shell systems

10.1063/1.431229

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A straightforward scheme is developed for extending the equations of motion formalism to systems with simple open shell ground states. Equations for open shell random phase approximation (RPA) are given for the cases of one electron outside of a closed shell in a nondegenerate molecular orbital and for the triplet ground state with two electrons outside of a closed shell in degenerate molecular orbitals. Applications to other open shells and extension of the open shell EOM to higher orders are both straightforward. Results for the open shell RPA for lithium atom and oxygen molecule are given.

Bibliography

Yeager, D. L., & McKoy, V. (1975). An equations of motion approach for open shell systems. The Journal of Chemical Physics, 63(11), 4861â4869.

Authors 2

D. L. Yeager (first)
V. McKoy (additional)

References 35 Referenced 22

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 3:57 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:27 a.m.)
Indexed	1 year, 1 month ago (July 11, 2024, 11:57 a.m.)
Issued	49 years, 9 months ago (Dec. 1, 1975)
Published	49 years, 9 months ago (Dec. 1, 1975)
Published Print	49 years, 9 months ago (Dec. 1, 1975)

Funders 0

None

BibTeX

@article{Yeager_1975, title={An equations of motion approach for open shell systems}, volume={63}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.431229}, DOI={10.1063/1.431229}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Yeager, D. L. and McKoy, V.}, year={1975}, month=dec, pages={4861–4869} }

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