LiH potential energy curves for ground and excited states with the free complement local Schrodinger equation method
LiH potential energy curves for ground and excited states with the free complement local Schrodinger equation method
复制标题
DOI：
10.1016/j.cplett.2010.07.041
复制
发表时间：
2010-08-30
影响因子：
2.8
通讯作者：
Nakatsuji, Hiroshi
中科院分区：
文献类型：
--
作者：
Bande, Annika;Nakashima, Hiroyuki;Nakatsuji, Hiroshi
利用自由补（FC）局部薛定谔方程（LSE）方法计算了LiH的两个最低单重态和三重态Sigma（+）势能曲线。与参考计算和实验结果相比，总体势曲线及其计算的平衡键长、解离能、绝热和垂直激发能、零点能、振动间隔等性质表明，FC LSE方法对基态和激发态都具有较高的精度。(C) 2010 Elsevier B.V.版权所有
The two lowest singlet and triplet Sigma(+) potential energy curves of LiH were calculated using the free complement (FC) local Schrodinger equation (LSE) method. The overall potential curves and the properties calculated therefrom, like equilibrium bond length, dissociation energy, adiabatic and vertical excitation energies, zero point energy, vibrational spacings, etc., demonstrated the high accuracy of the FC LSE method for both the ground and excited states in comparison to the reference calculations and experiments. (C) 2010 Elsevier B.V. All rights reserved.