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An ab initio investigation of the infrared and visible-UV spectra of BN+, and photoionization spectrum of BN

โœ Scribed by Robert C. Mawhinney; Pablo J. Bruna; Friedrich Grein


Book ID
103667082
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
952 KB
Volume
199
Category
Article
ISSN
0301-0104

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Ab initio study of the spectroscopy, kin
โœ Jan M.L. Martin; Peter R. Taylor; J.P. Francois; R. Gijbels ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 601 KB

Several low-lying structures and electronic states of the BN2 molecule have been studied using complete active space SCF, multireference averaged coupled-pair functional ( ACPF) , and coupled-cluster (CCSD (T ) ) methods. BNN (\*II) and BN2 (\*A, ) are very close together in energy: at the ACPF leve