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Ionization potentials of water from valence bond and molecular orbital wave functions

✍ Scribed by Chipman, Daniel M.

Book ID: 127180180
Publisher: American Chemical Society
Year: 1978
Tongue: English
Weight: 657 KB
Volume: 100
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja00477a013

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We report the lirst ab imtio molecular applications of our recenlly formulated linear respon.se theory in Ihe c~~uplcd-clus~~ rramework for calcula~ng mner and outer valence ionization potentials (IPs) The response model utilizes the coupled-cluslcr representation for Ihe ground smte q, and calculat