SO_2基态势能面和振转能级的理论研究  

Theoretical Studies on the Potential Energy Surface and Rovibrational States for the Electronic Ground State of SO_2

作　　者：徐定国[1] 卢语晖[1] 谢代前[1] 鄢国森[1] 

机构地区：[1]四川大学化学系,成都610064

出　　处：《高等学校化学学报》2000年第12期1884-1887,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金! (批准号 :2 9892 162 );国家教委博士学科点专项基金资助

摘　　要：在键长 -键角坐标下 ,精确求解 SO2 的核振动方程 ,并通过与实验数据比较来优化势能参数 ,由所得势能面计算得到 3 8个振动能级 ,与实验值相比 ,均方根误差为 0 .93 cm-1.计算了3 4SO2 的部分振动能级以及 3 2 SO2 的 J=6以下的部分振动能级 。A potential energy surface for the electronic ground state of sulfur dioxide was optimized by using a variational procedure with the exact vibrational Hamiltonian in the bond length bond angle coordinates. In the optimization, the ab initio force field of Martin is taken as the starting point, and the observed vibrational band origins up to 6 500 cm -1 are involved. The root mean square error of this fit for the 38 observed vibrational energy levels is 0.93 cm -1 . In order to test the refined potential, the vibrational energy levels for the isotopomer 34 SO 2 were calculated and compared with the observed values and other theoretical results. The rovibrational energy levels up to J =6 were also calculated and compared with the observed values. [WT5HZ]

关 键 词：振转能级 SO2 势能面 基态 自洽场-组态相互作用 

分 类 号：O613.51[理学—无机化学] O561[理学—化学]