Chemical Research in Chinese Universities ›› 1995, Vol. 11 ›› Issue (3): 232-237.
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WANO Zhi-zhong, XU Ming, YANG Zhong-zhi
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Suppurted by the National Natural Science Foundation of China.
Abstract: We have studied the electronic structures of dimeric diboroxane and aldiminob-orane by nieans of STO-3G ab iuitio SCF method.The energies and the componentanalysis of niolecular orbitals near to frontier orbital have been given.By both Koopman's theoreni and △Escf mietliod we have calculated the ionization potentialsof 8 higlier occupied orbitals and discussed the electron relaxation effect on IP's cal-culations and the charge distribuuons for the two molecules.
Key words: Diboroxane, Aldiniuioborane, ab initio SCF method
WANO Zhi-zhong, XU Ming, YANG Zhong-zhi. The Electronic Structures of Dimeric Diboroxane and Aldiminoborane[J]. Chemical Research in Chinese Universities, 1995, 11(3): 232-237.
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