Theory of Separability of Many-Electron Systems

Atomic and molecular systems are often intuitively separated into almost independent subsystems as, for example, the core and valence parts of an atom. Consequently, if this separation provides a good approximation, one can obtain the states of the system from the states of the subsystems which best...

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Bibliographic Details
Published in:The Journal of chemical physics 1971-01, Vol.55 (12), p.5543-5549
Main Authors: Huzinaga, S., Cantu, A. A.
Format: Article
Language:English
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Summary:Atomic and molecular systems are often intuitively separated into almost independent subsystems as, for example, the core and valence parts of an atom. Consequently, if this separation provides a good approximation, one can obtain the states of the system from the states of the subsystems which best represent the entire system. In the light of the work of McWeeny, in which one assumes strong orthogonality among subsystem wavefunctions, we determine an effective Hamiltonian for a given subsystem which should properly describe the states of that subsystem. Previous work is shown to have dealt with an improper effective Hamiltonian.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1675720