TiN分子基态（X~2∑）结构和势能函数

熊晓玲; 魏洪源; 陈文

中国工程物理研究院核物理与化学研究所,绵阳,621900

Structure and potential energy function for the ground state（X~2Σ）of TiN molecule

摘要: 应用群论及原子分子反应静力学方法推导了TiN分子基态（x~2∑）的离解极限.采用不同的密度泛函方法,包括BP86,B3P86,B3Lyp,B3PW91,分别选用不同的基组对TiN分子基态进行结构优化计算.通过比较得出使用BP86方法,对N原子使用D95V＋＋（d,P）基组和Ti原子使用6-311＋＋G~（★★）基组时,计算得到的平衡几何结构、分子离解能和谐振频率与实验值符合得最好.并采用最小二乘法拟合改进的Murrell-Sorbie函数得到了相应电子态的完整势能函数.计算得到的光谱常数与实验光谱数据符合得很好.

关键词:

Abstract: Based on the group theory and the theory of atomic-molecular reaction statics,the reasonable dissociation limit for the ground state（X~2Σ） of TiN molecule is derived.Optimization calculation is performed using different groups of density functional method including BP86,B3P86,B3LYP,B3PW91 with different basis sets.The results show that the BP86 method with D95V＋＋（d,P） basis set for nitrogen atom and 6-311＋＋G＊＊ basis set for titanium atom is the best group for calculating the geometric structure,the vibration frequency and the dissociation energy.The potential energy curves and the relevant spectroscopic constants for the ground state of TiN are obtained by least square fitting to the Murrell-Sorbie analytical potential function.All calculation results are in good agreement with the experimental data.

TiN分子基态（X~2∑）结构和势能函数

中国工程物理研究院核物理与化学研究所,绵阳,621900

关键词:

Structure and potential energy function for the ground state（X~2Σ）of TiN molecule

中国工程物理研究院核物理与化学研究所,绵阳,621900

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