Published December 1, 1975
| public
Journal Article
Open
An equations of motion approach for open shell systems
- Creators
- Yeager, D. L.
- McKoy, V.
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.
Additional Information
Copyright © 1975 American Institute of Physics. (Received 8 January 1975) Supported by a grant from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5034.Files
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Additional details
- Eprint ID
- 10640
- Resolver ID
- CaltechAUTHORS:YEAjcp75
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2008-05-22Created from EPrint's datestamp field
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2021-11-08Created from EPrint's last_modified field