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Cluster expansion of the wave function. Electron correlations in singlet and triplet excited states, ionized states, and electron attached states by SAC and SAC–CI theories

✍ Scribed by Hiroshi Nakatsuji; Kimihiko Hirao

Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 597 KB
Volume: 20
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560200613

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✦ Synopsis

Abstract

The symmetry‐adapted‐cluster (SAC) and SAC–CI theories reported previously have been applied to the study of electron correlations in ground state, singlet and triplet excited states, ionized state, and electron attached state. Formulas for calculations of one‐electron properties and transition properties from the SAC and SAC–CI wave functions are given. Calculations were carried out for the ground and Rydberg excited states of water and its positive and negative ions, with the use of the simpler computational scheme than the previous one. The results compare well with experiments.

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