节点文献

RDX中¹⁴N核四极耦合常数的Hartree-Fock计算

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

推荐 CAJ下载
PDF下载
不支持迅雷等下载工具，请取消加速工具后下载。

【Author】 SHI Guang-ming~1, XU Geng-guang~1, WANG Ting-zeng~1, SONG Hua-fu~1, LI Run-hua~2 (1. Institute of Electroechanical Engineering, Beijing Institute of Technology, Beijing 100081, China;2. Beijing Public Security Bureau, China)

【机构】北京理工大学机电工程学院；北京市公安局治安总队北京100081；北京100081；北京100081；

【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。更多还原

【Abstract】 The nuclear quadrupole interaction parameters for the three （）¹⁴N nucleus in the ring of RDX have been calculated using the Hartree-Fock procedure. The calculated quadrupole coupling constants for the three （）¹⁴N 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 （）¹⁴N nucleus is different from that of the experimental,and the reason has been analyzed.更多还原