奥克托金分子结构与^(14)N核四极共振参数的关系  

Relationship between Molecule Structure of HMX and Nitrogen-14 Nuclear Quadrupole Resonance Frequency

作　　者：杨振磊[1] 徐更光[1] 王振华[2] 刘科种[1] 

机构地区：[1]北京理工大学机电学院,北京100081 [2]北京理工大学信息科学技术学院,北京100081

出　　处：《中北大学学报（自然科学版）》2011年第4期414-418,共5页Journal of North University of China(Natural Science Edition)

摘　　要：固体物质的核四极共振频率主要由原子核及核外电场梯度决定,对于同种原子核,核四极共振频率主要由核外电场梯度决定.在不同水平下使用H artree-Fock方程计算了高能炸药奥克托金(HM X)分子环上氮原子的核四极耦合常数、核外电场梯度以及电场梯度张量不对称参数,研究了HM X分子结构与核四极共振参数之间的关系,并将计算值与试验值进行了比较分析.结果表明:在D 95及D 95v1水平上,理论值与试验值符合的较好,为类似结构物质核四极共振频率的确定提供了一种方法.The NQR frequency at resonance of solid substance is determined by the atomic nucleus and the electricity field gradient outside.For same atomic nucleus,the NQR frequencies are primarily determined by the electricity field gradient outside the atomic nucleus.The nuclear quadruple resonance frequency,the nuclear quadrupole coupling constant,and the electricity field gradient of nitrogen atom on the ring of HMX were calculated by Hartree-Fock equation at different levels.The relationship between molecule structure of HMX and nuclear quadrupole resonance frequency was described,and the calculated value was compared and analyzed with the experiment value.The study shows that the experimental value is properly accordance with the calculated value at the level of D95 and D95v1.This study provides a method for determining the NQR frequencies of substance with similar structures.

关 键 词：物理化学 HARTREE-FOCK 核四极耦合常数 炸药探测 奥克托金 

分 类 号：O482.53[理学—固体物理]