Xiao Ke-La, Yang Chuan-Lu, Wang Mei-Shan, Ma Xiao-Guang, Liu Wen-Wang
School of Physics and Optoelectronics Engineering, Ludong University , Yantai 264025, The People's Republic of China.
J Phys Chem A. 2014 Oct 2;118(39):9148-56. doi: 10.1021/jp502773d. Epub 2014 Apr 28.
The potential energy curves (PECs) and dipole moment functions of (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) states of BAlk (Alk = Li, Na, K) are calculated using multireference configuration interaction method and large all-electron basis sets. The effects of inner-shell correlation electron for BAlk are considered. The ro-vibrational energy levels are obtained by solving the Schrödinger equation of nuclear motion based on the ab initio PECs. The spectroscopic parameters are determined from the ro-vibrational levels with Dunham expansion. The PECs are fitted into analytical potential energy functions using the Morse long-range potential function. The dipole moment functions for the states of BAlk are presented. The transition dipole moments for (1)Σ(+) → (1)Π and (3)Σ(+) → (3)Π states of BAlk are obtained. The interactions between the outermost electron of Alk and B 2p electrons for (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) states are also analyzed, respectively.
使用多参考组态相互作用方法和大的全电子基组计算了BAlk（Alk = Li、Na、K）的（1）Π、（3）Π、（1）Σ⁺和（3）Σ⁺态的势能曲线（PEC）和偶极矩函数。考虑了BAlk内壳层相关电子的影响。基于从头算的PEC，通过求解核运动的薛定谔方程获得振转能级。利用邓纳姆展开从振转能级确定光谱参数。使用莫尔斯长程势函数将PEC拟合为解析势能函数。给出了BAlk态的偶极矩函数。获得了BAlk的（1）Σ⁺→（1）Π和（3）Σ⁺→（3）Π态的跃迁偶极矩。还分别分析了Alk最外层电子与B 2p电子在（1）Π、（3）Π、（1）Σ⁺和（3）Σ⁺态之间的相互作用。
