Valence 4p functions for the first-row transition metal atoms |
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| Authors: | Hiroshi Tatewaki Toshikatsu Koga Shigeyoshi Yamamoto |
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| Institution: | (1) Graduate School of Natural Sciences, Nagoya City University, Nagoya, Aichi 467-8501, Japan, JP;(2) Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, Japan, JP;(3) Faculty of Liberal Arts, Chukyo University, 101-2 Yagoto-Honmachi, Showa-ku, Nagoya 466-8666, Japan, JP |
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| Abstract: | For the valence 4p orbitals of the first-row transition metal atoms Sc through Zn, Gaussian-type basis functions are developed referring to
excited 3d
m
4s
14p
1 electronic configurations. Molecular tests of the present work 4p sets are performed for the Cu atom, the diatomic Cu2 molecule, and Cu9 and Cu13 clusters, and the results are compared with those from two literature sets.
Received: 17 January 2000 / Accepted: 30 May 2000 / Published Online: 11 September 2000 |
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| Keywords: | : Valence 4p basis functions – Gaussian-type functions – First-row transition atoms |
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