AlC^-(X^3Π,a^1∑^+,b^1△,c^1Π)光谱属性的B3LYP研究  

B3LYP density functional study on spectroscopic properties of AlC^-(X^3Π,a^1∑^+,b^1△,c^1Π)

作　　者：许永强[1] 陈丽萍[1] 

机构地区：[1]赣南师范学院物理与电子信息学院,赣州341000

出　　处：《原子与分子物理学报》2010年第5期829-832,共4页Journal of Atomic and Molecular Physics

基　　金：赣南师范学院自然科学研究项目(08kyz09)

摘　　要：选择6-311++G(2df)、6-311++G(3df)、cc-PVDZ、AUG-cc-PVDZ、cc-PVTZ、AUG-cc-PVTZ六种不同的基组,应用密度泛函理论的B3LYP方法,对双原子分子离子AlC^-的基态X^3Ⅱ和第二激发态a^1∑^+的结构、光谱常数和分子属性进行了详细的理论研究.通过对六个基组的计算结果与以往文献报道的数据的比较,得到AUG-cc-PVTZ基组是六个基组中最优基组.使用AUG-cc-PVTZ基组,对AlC^-的第三激发态b^1△和第四激发态c^1Ⅱ进行了单点能扫描计算,并计算了其光谱数据.部分光谱数据还是第一次给出理论的报道.Selecting 6-311 ＋ ＋ G （2df）. 6-311 ＋ ＋ G （3d f）. cc-PVDZ. AUG-cc-PVDZ. cc-PVTZ. AUG-cc- PVTZ six different basis sets, Structure, spectroscopic constants and molecular properties of the diatomic molecular negative ion AlC^- in their ground state X^3П and low-lying excited state a^1∑^＋ were studied in detail using hybrid the HF/DF B3LYP density functional method. The comparison, bring the results of calculations with the data reported by literature, show that the basis set AUG-cc-PVTZ is the most suitable for spectroscopic properties calculations of the diatomic molecular negative ion AlC^-. The potential energy surface of the third excited state b^1△ and the fourth excited state c^1П are scanned using AUG-cc-PVTZ basis set, and last the spectroscopic constants are calculated. Part of the spectroscopic constants are reported for the first time.

关 键 词：AlC^- 光谱常数 分子属性 B3LYP 

分 类 号：O561.1[理学—原子与分子物理]