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Ab initio unrestricted Hartree–Fock ( UHF ) and UHF –natural orbital CI studies of ozone
Author(s) -
Yamaguchi Kizashi
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180116
Subject(s) - ultra high frequency , ab initio , excited state , chemistry , hartree–fock method , atomic physics , computational chemistry , physics , telecommunications , computer science , organic chemistry
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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