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Cluster configuration method: application to the spectra of π-electron systems

✍ Scribed by Iwao Ohmine

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
502 KB
Volume
72
Category
Article
ISSN
0009-2614

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✦ Synopsis

A srmphtied method to calculate the excitation spectra of n-electron systems is proposed. The method is based on the assumptton that a "cluster" approxrmation can be apphed to exctted states. It is demonstrated that. for the low-lying triplet and opttcally allowed states of butadtene, hexatriene and benzene, the method yields good agreement with compIete CI calculations m the Parker-Parr-Pople approxhnation.

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