The Method of Topologization on the Distribution of Electronic Density from Semi-experimental SCF-MO Method(Ⅰ)

Chem. J. Chinese Universities ›› 1988, Vol. 9 ›› Issue (11): 1131.

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The Method of Topologization on the Distribution of Electronic Density from Semi-experimental SCF-MO Method(Ⅰ)

Zheng Shijun¹, Zhang Shaowen¹, Cai Xinhua¹, Xu Zhenfeng¹, Tang Dinghua²

1. Depart, of Chem., Bebei Teachers' College, Shijiazhuang;
2. Depart of Ghent., Tianjin Normal University, Tianjin

Received:1987-03-31 Online:1988-11-24 Published:1988-11-24

Abstract

Abstract: The topological analysis on the electronic density distributions of which based on CNDOcalculations has been studied. Adding the inner-electron contri-bution the total charge distributions were obtained, on which the topblbgical properties of small molecules and B₂H₆ (bridge), CH⁵⁺ were discussed. The results of calculations in this paper are accordant with the conclusions of Barter's work qualitatively.

Key words: Topologization, Electronic density, CNDO/2, Bond critical point

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Zheng Shijun, Zhang Shaowen, Cai Xinhua, Xu Zhenfeng, Tang Dinghua. The Method of Topologization on the Distribution of Electronic Density from Semi-experimental SCF-MO Method(Ⅰ)[J]. Chem. J. Chinese Universities, 1988, 9(11): 1131.

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The Method of Topologization on the Distribution of Electronic Density from Semi-experimental SCF-MO Method(Ⅰ)

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