Studies on the Ground and Excited States of NH2by SAC-CI and Topological Method

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (6): 964.

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Studies on the Ground and Excited States of NH₂by SAC-CI and Topological Method

ZHENG Shi-Jun¹, CAI Xin-Hua¹, SONG Tian-Le¹, MENG Ling-Peng¹, H. Nakatsuji², M. Hada²

1. Department of Chemistry, Hebei Teachers'College, Shijiazhuang, 050091;
2. Faculty of Engineering, Kyoto University, Kyoto, Japan

Received:1994-08-06 Revised:1995-12-30 Online:1995-06-24 Published:1995-06-24

Abstract

Abstract: The ground state(²B₁)and excited states (²A₁,²B₂) of NH₂were investigated by SAC-CI method. The potential surface of the second excited state (²B₂) and the equilibrium geometry of tl1is state were obtained.The topological properties of density super-surface of the states were discussed,from which the bond angle increasing and decreasing as the excitation form ground state to excited states (²A₁, ²B₂) were discussed also. Having a ▽ type bond structure,the dissociation of the equilibrium geometry of (²B₂) state should be as the way of separation of H₂ and N.

Key words: SAC-CI method, Excited states, Electronic density, Topological analysis

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ZHENG Shi-Jun, CAI Xin-Hua, SONG Tian-Le, MENG Ling-Peng, H. Nakatsuji, M. Hada. Studies on the Ground and Excited States of NH₂by SAC-CI and Topological Method[J]. Chem. J. Chinese Universities, 1995, 16(6): 964.

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Studies on the Ground and Excited States of NH₂by SAC-CI and Topological Method

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