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Author Yeager, D. L. ♦ McKoy, V.
Sponsorship USDOE
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Publisher American Institute of Physics (AIP)
Language English
Subject Keyword Physics (Atomic & Molecular)-Atomic Theory ♦ Physics Research-Atomic, Molecular & Chemical Physics-Atomic & Molecular Theory ♦ ATOMS- GROUND STATES ♦ ELECTRONIC STRUCTURE ♦ RANDOM PHASE APPROXIMATION ♦ WAVE FUNCTIONS
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. (AIP)
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1975-01-01
Publisher Department Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 63
Issue Number 11
Organization Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125


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