双原子分子和离子的高精度解析势能函数(英文)  

A high precision analytic potential function applied to diatomic molecules and ions

作　　者：于长丰[1] 严祥安[1] 

机构地区：[1]西安工程大学理学院,西安710048

出　　处：《深圳大学学报（理工版）》2014年第6期561-569,共9页Journal of Shenzhen University(Science and Engineering)

基　　金：National Natural Science Foundation of China(61405151)~~

摘　　要：研究得到一种既适于中性双原子分子又适于带电双原子分子离子的新的解析势能函数.用8种基本类型的双原子分子——同核中性基态双原子分子O2-X3Σ-g、同核中性激发态双原子分子K2-B1Πu、同核带电基态双原子分子离子O+2-X2Πg、同核带电激发态双原子分子离子N+2-B2Σ+u、异核中性基态双原子分子PS-X2Π1/2、异核中性激发态双原子分子Ba O-A1Σ、异核带电基态双原子分子离子37ClF--X2Σ+和异核带电激发态双原子分子离子(CS)+-A2Π,通过18个算例对势能函数进行验证,并与RKR(Rydberg-KleinRees)实验数据进行比较,计算结果与RKR数据吻合.A new analytic potential energy function applied to both neutral diatomic molecules and charged diatomic molecular ions is obtained. The potential energy function is examined by 18 examples for eight different basic kinds of diatomic molecules or ions——homonuclear ground-state for neutral diatomic molecule O2-X^3Σg^-,homonuclear excited-state for neutral diatomic molecule K2-B1Πu,homonuclear ground-state for charged diatomic molecular ion O2^＋-X^2Πg,homonuclear excited-state for charged diatomic molecular ion N2^＋-B2Σ^＋,heteronuclear ground-state for neutral diatomic molecule PS-X^2Π1 /2,heteronuclear excited-state for neutral diatomic molecule Ba O-A^1Σ,heteronuclear ground-state for charged diatomic molecular ion ^37ClF--X^2Σ^＋heteronuclear excited-state for charged diatomic molecular ion（ CS）^＋-A^2Π,etc.. It is found that,the theoretical values for the vibrational energy level of molecules calculated with the potential energy function are in high-precision consistence with RKR（ Rydberg-Klein-Rees） data or experimental data.

关 键 词：分子物理学 势能函数 双原子分子和离子 RKR法 力常数 光谱参数 

分 类 号：O561.1[理学—原子与分子物理] O561.3[理学—物理]