A Study of the Electronic Structure of Energetic Material Hexanitrohexaazaisowurtzitane by B3LYP Method

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (7): 1360.

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A Study of the Electronic Structure of Energetic Material Hexanitrohexaazaisowurtzitane by B3LYP Method

ZHOU Ge¹, WANG Jing¹, HE Wen-Di¹, TIAN Shuang-He¹, TIAN An-Min¹, WEN Zhong², ZHAO Peng-Ji², XU Zhi-Lei²

1. The Faculty of Chemistry, Sichuan University, Chengdu 610064, China;
2. China Academy of Engineering Physics, Mianyang 621900, China

Received:2001-05-11 Online:2002-07-24 Published:2002-07-24

Abstract

Abstract: The geometry of hexanitrohexaazaisowurtzitane(CL-20) is optimized at the B3LYP/631G^** level. The population, natural bond orbital and vibrational frequency analyses are carried out. Apossible stable molecular geometry is obtained, which is in agreement with the experimental results. The relationship between the bonding behavior and the properties of CL-20 has been discussed.

Key words: Hexanitrohexaazaisowurtzitane(CL-20), B3LYP, Energetic material, NBO

CLC Number:

O641

TrendMD:

ZHOU Ge, WANG Jing, HE Wen-Di, TIAN Shuang-He, TIAN An-Min, WEN Zhong, ZHAO Peng-Ji, XU Zhi-Lei . A Study of the Electronic Structure of Energetic Material Hexanitrohexaazaisowurtzitane by B3LYP Method[J]. Chem. J. Chinese Universities, 2002, 23(7): 1360.

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A Study of the Electronic Structure of Energetic Material Hexanitrohexaazaisowurtzitane by B3LYP Method

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