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几种硝基苯类炸药在外电场作用下的分子特性
  • ISSN号：1000-0364
  • 期刊名称：原子与分子物理学报
  • 时间：0
  • 页码：2984-2987
  • 语言：中文
  • 分类：O561.5[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]贵州师范大学理学院,贵阳550001, [2]四川大学原子与分子物理研究所,四川成都610065, [3]贵州教育学院物理系,贵阳550003, [4]四川师范大学物理与电子工程学院,四川成都610066
  • 相关基金：基金项目：国家自然科学基金和中国工程物理研究院基金（10676025）;高等学校博士点专项科研基金（20050610010）;贵州省教育厅自然科学基金（黔教科2006204）;贵州省高校发展专项资金（黔教科2005119）;四川省教育厅青年基金（200513022）
  • 相关项目：高温高压下炸药RDX和HMX初始反应动力学过程研究
作者： 宋晓书|吉世印|杨向东|程新路|李德华|
关键词： 硝基苯类炸药, 外电场, 密度泛函理论, 分子特性, 电火花感度, nitrobenzene explosives, external electric field, density functional theory, molecular properties, electric spark sensitivitity
中文摘要：

采用密度泛函理论中的B3LYP方法，在6-31G^＊水平上研究了外电场对一些硝基苯类炸药分子的总能量、偶极矩、分子轨道能级和前线轨道能量差等分子特性的影响；考察了在外电场作用下分子前线轨道能量差与炸药的电火花感度之间的关系。结果表明，在外电场作用下分子总能量降低，偶极矩增大、前线轨道能量差减小；分子前线轨道能量差与炸药的电火花感度之间几乎线性相关，且外电场对这种线性相关性无明显影响。

英文摘要：

The molecular energy, dipole moments, the energy level of orbit and the gaps of HOMO and LO- MO of some nitrobenzene explosive molecules are calculated using B3LYP method of Density Functional Theory and the 6-31G^＊ basis set. It is shown that the molecular energy and the Egap of HOMO and LOMO decrease and the dipole moment increase in electric field. The relationship between the electric spark sensitivities of explosives and the gaps of HOMO and LOMO of the molecules is investigated. The results indicate a nearly linear correlation between the electric spark sensitivity of explosives and the Egap of the molecules, and the nearly linear relationship has little change in the external electric field.

同期刊论文项目
高温高压下炸药RDX和HMX初始反应动力学过程研究
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期刊信息
  • 《原子与分子物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:四川省科学技术协会
  • 主办单位:中国物理学会 原子与分子物理专业委员会 四川省物理学会 四川大学
  • 主编：芶清泉
  • 地址：成都市一环路南一段24号
  • 邮编：610065
  • 邮箱：yzyf@chinajournal.net.cn
  • 电话：028-85405516
  • 国际标准刊号：ISSN：1000-0364
  • 国内统一刊号：ISSN：51-1199/O4
  • 邮发代号:62-54
  • 获奖情况:
  • 四川省高等学校优秀期刊,四川省科技期刊优秀期刊
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,日本日本科学技术振兴机构数据库,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4084