Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform

Article ID	Journal	Published Year	Pages	File Type
5394292	Computational and Theoretical Chemistry	2013	22 Pages	PDF

Abstract

âº The nature of the anion-cation interactions of the two salts is quite different. âº The anions have similar structural features, but their bonding mechanisms are different. âº The anion-cation interactions influence the energy of the conduction band. âº The anion-cation interactions are correlated with their impact sensitivity.

Keywords

Impact sensitivity electronic structure Density functional theory

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform

Authors

Huisheng Huang, Shengtao Zhang, Tonglai Zhang, Jianguo Zhang, Wuhong Hu, Fulan Zhang,