~(6,7)LiD的分子势能函数、力常数和光谱常数

为了提供6,7 LiD与H2O之间潮解机制研究所需的解析势能函数,采用B3LYP/6-311G(2df,pd)方法对6 LiD、7 LiD分子进行了几何结构优化,并在相同理论水平上进行单点能扫描计算,通过用核运动效应修正Born-Oppenheimer(B-O)近似下的电子能量。利用Murrell-Sorbie势能函数,得到了体现同位素原子质量差异的同位素双原子分子势能函数,并计算得到了力常数和光谱数据,其值与实验数据基本一致。

Potential Functions,Force Constants and Spectrum Constants for6,7LID Molecules

To provide analytical potential functions for possible mechanisms for 6,7 LiD reac-tions with H2O,geometrical optimization of 6LiD and 7LiD molecules with B3LYP/6-311G (2df,pd)method was adopted.Then single-point energies at the same level were scanned, and electronic energies using nuclear motion effect corrected Born-Oppenheimer approxima-tion were obtained.Diatomic molecule potentials manifestation of isotopic atomic mass difference was acquired using Murrell-Sorbie function.Force constants and spectrum con-stants by calculation are consistent basically with available experimental data.