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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 6, Number 5
BKCSDE 6(5)
May 20, 1985 

 
Title
Effective Hamiltonian of Doubly Perturbed Systems
Author
Hosung Sun, Un Sik Kim, Yang Kim
Keywords
Abstract
When a molecule is perturbed by an external field, the perturbed moecue can be described as a doubly perturbed system. Hartree-Fock operator in the absence of the field is the zeroth order Hamiltonian, and a correlation operator and the external field operator are perturbations. The effective Hamiltonian, which is a projection of the total Hamiltonian onto a small finite subspace (usually a valence space), has been formally derived. The influence of the external field to the molecular Hamtiltonian itself has been examined within an effective Hamiltonian framework. The first order effective expectation values, for instance electromagnetic transition amplitudes, between valence states are found to be easily calculated - by simply taking matrix elements of the effective external field operator. Implications of the terms in perturbation expansion are discussed.
Page
309 - 311
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