CH^(2+),NH^(2+)和HBr^(2+)的解析势能函数(英文)  

Analytic potential energy function for doubly charged ions CH^(2+),NH^(2+) and HBr^(2+)

作　　者：黄多辉[1] 王藩侯[2] 朱正和[1] 

机构地区：[1]四川大学原子分子物理研究所,成都610065 [2]宜宾学院计算物理研究所,宜宾644007

出　　处：《原子与分子物理学报》2006年第2期267-272,共6页Journal of Atomic and Molecular Physics

摘　　要：对于有势能极大和势能极小的带两个单位正电荷的双原子分子,王藩侯和朱正和两位教授曾提出了一个六参数的解析势能函数用于描述该系统.本文将以基态的CH2+,NH2+和HBr2+为例,对该函数进行详细的讨论.对CH2+,NH2+和HBr2+分别采用MP3/6-311++G**,CISD/6-311++G**和CID/LanL1dz进行了大量的单点计算,根据这些点作出了它们的势能曲线,并采用最小二乘法进行拟合,拟合出了该势能函数的六个参数.在此基础上计算出了力常数和光谱数据.An analytic potential function with six parameters, which was proposed previously by two of the authors and to be used to describe the potential curve for doubly charged diatomic ions with both potential minimum and maximum, has been discussed in detail in the present work. As examples, this form of potential functions for ground states of CH^2＋ , NH^2＋ and HBr^2＋ have also been obtained. The force constants and spectroscopic data have also been worked out.

关 键 词：势能函数 双电荷离子 力常数 光谱数据 离解极限 

分 类 号：O561[理学—原子与分子物理]