含能材料2018，Vol.26Issue(1)：34-45,12.DOI:10.11943/j.issn.1006-9941.2018.01.004
含能材料量子化学计算方法综述
Overview on the Quantum Chemical Methods for Energetic Materials
摘要
Abstract
We summarized detailedly in this review the basic theory of quantum chemistry,and discussed the methods for calculating key parameters of energetic materials (density,heat of formation,detonation heat,detonation velocity,detonation pressure and impact sensitivity).We also compared the characteristics and applicable scope of these methods.In addition,the application of CHEETA,EXPLO5 and other computing software in the field of energetic materials were briefed.Finally,in order to satisfy the comprehensive requirements for new generation materials,high energy,good stability and environmental friendliness,we designed 20 new high nitrogen molecules,and estimated their physicochemical properties and energetic parameters using the quantum chemistry methods as mentioned above.The design concept and principle for the new energetic compounds was put forward.It was expected that it would promote the development of energetic materials.Seventy-six references were contained.关键词
含能材料/理论计算/量子化学/性能预估/分子设计Key words
energetic materials/theoretical computation/quantum chemistry/properties prediction/molecular design分类
军事科技引用本文复制引用
何飘,杨俊清,李彤,张建国..含能材料量子化学计算方法综述[J].含能材料,2018,26(1):34-45,12.基金项目
国家自然科学基金资助(10776002) （10776002）
