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Ab initio unrestricted Hartree–Fock (UHF) and UHF–natural orbital CI studies of ozone

✍ Scribed by Kizashi Yamaguchi

Book ID: 104579876
Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 296 KB
Volume: 18
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560180116

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✦ Synopsis

Abstract

The electronic structures of both the ground and excited states of ozone (O~3~) are investigated by the ab initio unrestricted Hartree–Fock (UHF) and UHF‐natural orbital (NO) CI methods. It is found that the ab initio UHF‐NO CI method provides reasonable descriptions of both the states of O~3~.

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