Cluster configuration method: application to the spectra of π-electron systems |
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Authors: | Iwao Ohmine |
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Affiliation: | Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138, USA |
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Abstract: | A simplified method to calculate the excitation spectra of π-electron systems is proposed. The method is based on the assumption that a “cluster” approximation can be applied to excited states. It is demonstrated that, for the low-lying triplet and optically allowed states of butadiene, hexatriene and benzene, the method yields good agreement with complete CI calculations in the Pariser–Pan–Pople approximation. |
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Keywords: | Present address. Institute for Molecular Science Myodaiji Okazaki Aichi 444 Japan. |
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