期刊论文

Molecular structure and nuclear quadrupole coupling constants (NQCC) of ¹⁴N in PETN

Song, H.-F.

中文

含能材料

Hanneng Cailiao/Energetic Materials

1006-9941

2005

13

1

36-39

本校为其他机构

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 is in an agreement with the results of ...