An SCF-MS-Xα Study of the Electronic Structures of Binuclear and Trinuclear Gold(Ⅰ)Compounds

Chemical Research in Chinese Universities ›› 1996, Vol. 12 ›› Issue (4): 378-389.

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An SCF-MS-Xα Study of the Electronic Structures of Binuclear and Trinuclear Gold(Ⅰ)Compounds

GUO Chun-xiao¹, CHAN Chi-keung², CHE Chi-ming²

1. Department of Chemistry, Jilin University, Changchun, 130023;
2. Department of Chemistry, University of Hongkong, Hongkong

Received:1996-06-06 Online:1996-12-24 Published:2011-08-17

Abstract

Abstract: The SCF-Xα-SWmolecular orbital calculations were carried out on the modelcompounds of binuclear and trinuclear gold(Ⅰ)using starting potential of Au atom and the Watson sphere.The energy level order of the frontier orbital of a binuclear gold model compound is in agreement with the experimental result.The calculated ionization potential of the binuclear model compound is consistent well with the photoelectron spectrum of Au (Me)(PMe₃).The metal-metal interactions are discussed.The calculated electronic absorption spectra of binuclear and trinuclear gold(Ⅰ)are basically in agreement with experimental results.

Key words: Electronic structure, SCF-Xα-SW, Gold(Ⅰ)

GUO Chun-xiao, CHAN Chi-keung, CHE Chi-ming. An SCF-MS-Xα Study of the Electronic Structures of Binuclear and Trinuclear Gold(Ⅰ)Compounds[J]. Chemical Research in Chinese Universities, 1996, 12(4): 378-389.

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An SCF-MS-Xα Study of the Electronic Structures of Binuclear and Trinuclear Gold(Ⅰ)Compounds

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