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含能材料  2005 

泰安分子结构与14N核四极共振参数的关系

Keywords: 物理化学,核四极耦合常数,电场梯度,轨道集居,泰安

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Abstract:

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。

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