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Cluster expansion of the wavefunction. Satellite peaks of the inner-valence ionization of H2O studied by the SAC and SAC CI theories

✍ Scribed by Hiroshi Nakatsuji; Teijiro Yonezawa

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 497 KB
Volume: 87
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83004-2

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✦ Synopsis

Clectron correlatton efiects on mner-valence lonizatlon and its satelhtes III water are studled by syxmetry_ad3ptedcluster (SW and SAC Cl theoncs. The cluster approximation of electron seems co be adequate even for the shake-up (simultaneous lonnxion-excnation) process as it is ior ordinary excitation, loruzation. and elecuon attachment processes.

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We have summarized the solutions of the SAC (symmetry-adapted-cluster) and SAC CI theories for the study of electron correlations in ground and excited states, respectively. Variational and non-variational solutions are considered for both theories and their features are discussed.