摘要
利用从头算法 ,计算了硝基苯酚类炸药C—NO2 键中点静电势 ,讨论了硝基苯酚类炸药C—NO2 键中点静电势最大值Vmidmax 与其实验撞击感度h50 % 之间的关系。根据静电势数据、实验撞击感度和分子结构 ,讨论了硝基和羟基的相对位置以及硝基和羟基的多少对这类炸药感度的影响。采用最小二乘法原理对h50 % 和Vmidmax 之间的关系进行了拟合 。
The electrostatic potentials at the midpoints of C-NO 2 bonds in nitrophenols are calculated by ab initio method.The relationship between nitrophenols's impact sensitivities and the electrostatic potentials at the midpoints of the longest C-NO 2 bond is investigated.According to impact sensitivities,molecular structures and the maximum values of electrostatic potentials,The influences of nitro,hydroxyl and their relative positions to impact sensitivities are investigated.The equation to which V midmax and h 50% satisfy is obtained by method of least squares.
出处
《四川大学学报（工程科学版）》
EI
CAS
CSCD
2002年第2期104-107,共4页
Journal of Sichuan University (Engineering Science Edition)
