RDX中^(14)N核四极耦合常数的Hartree-Fock计算  

Hartree-Fock Calculation of Nuclear Quadrupole Coupling Constants for ^(14)N in RDX

作　　者：石光明[1] 徐更光[1] 王廷增[1] 宋华付[1] 李润华[2] 

机构地区：[1]北京理工大学机电工程学院,北京100081 [2]北京市公安局治安总队

出　　处：《含能材料》2003年第4期224-226,共3页Chinese Journal of Energetic Materials

摘　　要：用Hartree Fock方程计算得到RDX环上14N的核四极作用的核四极耦合常数(用D95v2基组)分别为5.671,5.808,5.838MHz,非对称参数分别为0.545、0.560和0.564。从核四极共振实验获得的14N核四极耦合常数分别为5.675、5.778,5.887MHz,非对称参数分别是0.6080、0.6380和0.6140。对环上三个氮原子的核四极耦合常数的理论值和实验值相差小而变化趋势存在显著差异的原因进行了讨论。The nuclear quadrupole interaction parameters for the three ()^(14)N nucleus in the ring of RDX have been calculated using the Hartree-Fock procedure. The calculated quadrupole coupling constants for the three ()^(14)N nucleus are 5.671,5.808 and 5.838 MHz,and the asymmetry parameters 0.545,0.560 and 0.564,respectively,approaching the corresponding experimental values(5.675,5.778 and 5.887 MHz for coupling constants,0.608 0,0.638 0 and 0.614 0 for asymmetry parameters). But the order of calculated quadrupole coupling constants of the three ()^(14)N nucleus is different from that of the experimental,and the reason has been analyzed.

关 键 词：RDX Hartree—Fock方程 核四极耦合常数 炸药 NQCC 

分 类 号：TQ560[化学工程—炸药化工]