Potential Energy Surfaces of Nitrogen Dioxide for the Ground State  

作　　者：邵菊香 朱正和 程新路 杨向东 

机构地区：[1]Key Laboratory of Computational Physics, Yibin University, Yibin 644007 [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065

出　　处：《Chinese Physics Letters》2007年第7期1879-1882,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 10376021 and 10676025, and the Scientific Research Fund of Sichuan Provincial Education Department （2006A131）.

摘　　要：The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2（C2v, X^-^2A1）, such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O （R1）, in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and Dsn symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio （CBS-Q） method.The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2（C2v, X^-^2A1）, such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O （R1）, in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and Dsn symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio （CBS-Q） method.

关 键 词：LOOSELY BOUND-STATES ELECTRONIC STATES MOLECULAR-STRUCTURE RATE CONSTANTS NO2 SPECTRUM DENSITY REGION SET 

分 类 号：O44[理学—电磁学]