N2O异构体结构与解析势能函数  

Structure and analytic potential energy function of N_2O isomer

作　　者：伍冬兰[1,2] 程新路[2] 杨向东[2] 谢安东[1] 万慧军[1] 

机构地区：[1]井冈山大学数理学院,吉安343009 [2]四川大学原子与分子物理研究所,成都610065

出　　处：《物理学报》2008年第12期7581-7585,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10376025);江西省教育厅科研计划(批准号:2006263,2007326);江西省科技厅科研计划(批准号:200621);井冈山大学自然科学基金(批准号:JZ0714)资助的课题~~

摘　　要：在B3P86/cc-PVTZ水平上,对N2O异构体进行优化计算,得出N2O基态的单重态能量最低,其稳定构型为C∞v构型,平衡核间距R1=0.1121nm,R2=0.1177nm,α=180°,能量为-185.1188a.u.同时计算出基态的简正振动频率ω1(Π)=601.5010cm-1,ω2(Σg)=1295.8518cm-1和ω3(Σu)=2287.0627cm-1.在此基础上,使用多体项展式理论方法,导出NO分子的全空间解析势能函数,该势能函数准确再现了NO(C)平衡结构.The equilibrium geometry of N2O, NO and N2 molecules have been calculated on the computational levels of density functional theory. The Murrell-Sorbie analytic potential energy function of NO and N2 molecules have been derived through the least-square fitting to ab initio data. Similarly, the harmonic frequency has been calculated and the analytic potential energy function of linear molecule N2O isomer is derived by many-body expansion theory for the first time.

关 键 词：异构体 多体项展式理论 解析势能函数 

分 类 号：O561.1[理学—原子与分子物理] O613.72[理学—物理]