BF分子X^1Σ^+,A^1Π和B^1Σ^+电子态的势能函数  被引量:13

Potential Energy Functions for the Electronic States X^1Σ^+, A^1Π and B^1Σ^+ of Molecule BF

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作  者:谢安东[1] 朱正和[2] 

机构地区:[1]井冈山学院物理系,吉安343009 [2]四川大学原子与分子物理研究所,成都610065

出  处:《化学学报》2005年第23期2126-2130,共5页Acta Chimica Sinica

基  金:国家自然科学基金(No.10376022);井冈山学院资助项目.

摘  要:使用SAC/SAC-CI和D95++,6-311++g,6-311++g**及D95(d)基组,分别对BF分子的基态X^1Σ^+、第一简并激发态A^1Π和第二激发态B^1Σ^+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6-311++g**基组为最优基组.运用6-311++g**基组和SAC方法对基态X^1Σ^+,SAC-CI方法对激发态A^1Π和B^1Σ^+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X^1Σ+,A^1Π和B^1Σ^+态相对应的光谱常数,结果与实验数据较为一致.Abstract The energies, equilibrium geometries and harmonic frequencies of the ground state X^1∑^+ , the first degenerate state A^1∏ and the second state B^1∑^+ of molecule BF have been calculated using the method Group Sum of Operators of SAC/SAC-CI with the basis sets D95 + +, 6-311 + +g, 6-311 + + g^** and D95(d). Comparing the four basis sets abovementioned, the conclusion was gained that the basis set 6-311 + +g^** was the most suitable for the energy calculation of molecule BF. The whole potential curves for these three electronic states were further scanned adopting SAC/6-311+ +g^** method for the ground state and SAC-CI/6-311+ +g^** 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 for not only the ground state, but also the low-lying excited states.

关 键 词:分子结构与势能函数 激发态 MURRELL-SORBIE函数 

分 类 号:O641.1[理学—物理化学]

 

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