^(6,7)LiD的分子势能函数、力常数和光谱常数  

Potential Functions,Force Constants and Spectrum Constants for ^(6,7)LiD Molecules

作　　者：李如松[1,2] 方国明[2] 宋启星 刘文杰[2] 何彬[1] 姬国勋 许鹏[1] 牛莉博 

机构地区：[1]第二炮兵工程大学 [2]中国人民解放军96373部队

出　　处：《核化学与放射化学》2016年第1期13-18,共6页Journal of Nuclear and Radiochemistry

基　　金：国家自然科学基金资助项目(51401237;51271198;11474358);第二炮兵工程大学基金项目(2014QNJJ018;YX2012cxpy06)

摘　　要：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。To provide analytical potential functions for possible mechanisms for 6＇TLiD 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.

关 键 词：分子结构 势能函数 电子状态 反应静力学 

分 类 号：O641.12[理学—物理化学]