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CASSCF Investigation of Electronic Excited States of 2-Aminopurine

✍ Scribed by Rachofsky, Edward L.; Ross, J. B. Alexander; Krauss, Morris; Osman, Roman

Book ID: 125545055
Publisher: American Chemical Society
Year: 2001
Tongue: English
Weight: 89 KB
Volume: 105
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp002413s

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## Abstract Using the complete active space self‐consistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO^+^ cation, and OClO^−^ anion were calculated, respectively. Taking the further correlation effects into account, the seco