Tio,O_2和TiO_2的分析势能函数及光谱研究  

Structure and analytic potential energy function of the molecules TiO,O_2 and TiO_2

作　　者：谌晓洪[1,2] 蒋燕[1] 刘议蓉 王玲[1] 杜泉[1,2] 王红艳[3] 

机构地区：[1]西华大学先进计算研究中心,成都610039 [2]西华大学物理与化学学院,成都610039 [3]西南交通大学理学院,成都610031

出　　处：《物理学报》2012年第1期108-113,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10974161);四川省科技厅科技支撑计划(批准号:2009GZ0237);四川省教育厅重点实验室基金(批准号:10ZX012)资助的课题~~

摘　　要：用Gaussian09程序包的密度泛函理论DFT方法,在BP86/6-311++g(d,p)水平上对O_2,TiO和TiO_2分子进行了优化.得到该系列分子的基态电子态分别为:O_2(x^3Σ_g),Tio(x^3Σ_g),TiO_2(X^1A_1),TiO_2分子的稳定构型为C_(2v)构型.用Murrell-Sorbie势能函数对TiO和O_2分子的扫描势能点进行拟合,其扫描点都与四参数Murrell-Sorbie函数拟合曲线符合得很好,在此基础上推导出它们的光谱数据和力常数.用多体项展开理论导出TiO_2分子的全空间解析势能函数,在固定键角∠OTiO=110.5°的情况下,RTi-O=0.1652 nm处存在一个深度为15.09eV的势阱,表明在该处易形成稳定的TiO2分子.The molecular structures of ground state O_2,TiO and TiO_2 are calculated on the level of BP86/6-311＋＋g（d,p） using density function theory method in Gaussian09 programs.The results show that the electron states of the ground states of the molecules respectively are O_2（X^3Σg）,TiO（X^3Πg） and TiO_2（X^1 A_1）.The stable structure of TiO_2 molecule is of C_（2v） symmetry.Each potential energy curve is obtained via scanning the single point energies of TiO and O_2,which match well with those fitted with the fourparameter Murrell-Sorbie Function.according to which spectral data and force constants are deduced.The whole special analytical potential energy function of TiO_2 is derived from the many-body expansion theory.And there exists a potential trap of 15.09 eV depth at 0.1652 nm（R_（Ti-O）） when the OTiO angle is fixed at 110.5°,which suggests that a stable TiO_2 molecule could be formed easily.

关 键 词：TIO O_2和TiO_2 密度泛函理论 势能函数 

分 类 号：O561.1[理学—原子与分子物理]