泰安分子结构与^(14)N核四极共振参数的关系  

Molecular Structure and Nuclear Quadrupole Coupling Constants (NQCC) of ^(14)N in PETN

作　　者：宋华付[1] 徐更光[1] 王廷增[1] 刘德润[1] 

机构地区：[1]北京理工大学机电工程学院,北京100081

出　　处：《含能材料》2005年第1期36-39,共4页Chinese Journal of Energetic Materials

摘　　要：利用从头算法和TOWNES-DAILEY理论研究了泰安(PETN)分子中氮原子的核四极耦合常数、氮原子近场电场梯度和价键结构的关系。结果表明在RHF水平采用3.21G,6-31G和6-311G高斯基组计算出氮原子的核四极耦合常数与实验值的误差在13.7％以内。泰安分子中氮原子电场梯度Z主轴方向在硝酸酯基平面上并与N-O单键垂直、氮原子分子轨道集居数与结构化学的结论相符合。两种处理方法相互补充,定量地描述了泰安分子结构和14N原子的核四极共振参数的关系。The relationship among the nuclear quadrupole coupling constants (NQCC) , local electric field gradient ( EFG) and bonding structure of pentacrythritol tetranitrate (PETN) were studied by means of ab initio and TOWNES-DAILEY theory. The results show that they are in a good agreement with the experiments, and the errors between experiments and theories with RHF method at 3-21G,6-21G and 6-311G levels are within 13.7%. The EFG of N atoms and Z principal axle direction laid in nitrate plane and are perpendicular to N-O single bonds. The population of N atoms are in a agreement with the results of common structure chemistry. The two methods are complementary each other and the relationship between PETN molecular structure and the nuclear quadrupole resonance parameters of N atoms are described quantitatively.

关 键 词：氮原子 耦合常数 基组 价键结构 分子轨道 梯度 结构化学 分子结构 酯基 硝酸酯 

分 类 号：TK263[动力工程及工程热物理—动力机械及工程] O641.121[理学—物理化学]