张霭云, 周玲玲, 谢安东. T2分子X1Σg+,B1Σu+和C1Πu态的势能函数[J]. 云南大学学报(自然科学版), 2008, 30(2): 175-179.
引用本文: 张霭云, 周玲玲, 谢安东. T2分子X1Σg+,B1Σu+和C1Πu态的势能函数[J]. 云南大学学报(自然科学版), 2008, 30(2): 175-179.
ZHANG Ai-yun, ZHOU Ling-ling, XIE An-dong. Analytical potential energy functions for the electronic states X1Σg+,B1Σu+ and C1Πu of molecule T2[J]. Journal of Yunnan University: Natural Sciences Edition, 2008, 30(2): 175-179.
Citation: ZHANG Ai-yun, ZHOU Ling-ling, XIE An-dong. Analytical potential energy functions for the electronic states X1Σg+,B1Σu+ and C1Πu of molecule T2[J]. Journal of Yunnan University: Natural Sciences Edition, 2008, 30(2): 175-179.

T2分子X1Σg+,B1Σu+和C1Πu态的势能函数

Analytical potential energy functions for the electronic states X1Σg+,B1Σu+ and C1Πu of molecule T2

  • 摘要: 使用SAC/SAC-CI和D95++**,6-311++g**及cc-PVTZ基组,分别对T2分子的基态X1Σg++、第2激发态B1Σu+和第3简并激发态C1Πu的平衡结构和谐振频率进行优化计算.对所有计算结果进行比较,得出cc-PVTZ基组为最优基组.运用cc-PVTZ基组和SAC方法对基态X1Σg++,SAC-CI方法对激发态B1Σu+和Cu 进行单点能扫描计算,并用正规方程组拟合Murrell-Sorbie函数,得到相应电子态的势能函数解析式,由得到的势能函数计算了与X1Σg++,B1Σu+和C1Πu态相对应的光谱常数,结果与实验数据吻合.

     

    Abstract: The energies,equilibrium geometries and harmonic frequencies of the ground state X1Σg+,the second state B1Σu+ and the third degenerate state C1Πu of molecule T 2 have been calculated using the method Group Sum of Operators of SAC/SAC-CI with the basis sets D95++**,6-311++g** and cc-PVTZ.Comparing the three basis sets above mentioned,the conclusion was gained that the basis set cc-PVTZ was the most suitable for the energy calculation of molecule T 2.The whole potential curves for these three electronic states were further scanned adopting SAC/cc-PVTZ method for the ground state and SAC-CI/cc-PVTZ method for the excited states,then a least square was fitted to Murrell-Sorbie function,and last the spectroscopy constants were calculated,which are in better agreement with the experimental data.It was believed that Murrell-Sorbie function form and SAC/SAC-CI method were suitable not only for the ground state,but also the low-lying excited states.

     

/

返回文章
返回