SiO_2分子线性结构的解析势能函数  

Analytic Potential Energy Function of SiO_2 Linear Molecule

作　　者：伍冬兰[1] 谢安东[1] 颜亮[1] 曾学锋[1] 

机构地区：[1]井冈山大学,江西吉安343009

出　　处：《四川师范大学学报（自然科学版）》2012年第1期101-104,共4页Journal of Sichuan Normal University（Natural Science）

基　　金：国家自然科学基金(10965002);江西省自然科学基金(2010GQW0031);江西省科技厅科技项目(GJJ11540)资助项目

摘　　要：应用群论及原子分子反应静力学方法推导SiO2分子的电子态及其离解极限,在B3P86/cc-PVTZ水平上,对SiO2分子基态进行优化计算,得出基态SiO2分子的单重态能量最低,其稳定构型为D∞h构型,平衡核间距Re=0.151 3 nm、能量为-440.559 5 a.u..同时计算出基态的简正振动频率:对称伸缩振动频率v(Π)=1 005.63 cm-1,弯曲振动频率v(Σg)=297.86 cm-1和反对称伸缩振动频率v(Σu)=1 458.09 cm-1.在此基础上,使用多体项展式理论方法,导出了基态SiO2分子的全空间解析势能函数,该势能函数准确再现了SiO2(D∞h)的平衡结构.The equilibrium structures of SiO and SiO2 molecule have been optimized by using density functional theory/B3P86 method and cc-PVTZ basis.It has a linear（D∞h） ground state structure with Re=0.151 3 nm.The harmonic frequencies and force constants have also been calculated,and the harmonic frequency is as follows： symmetrical stretching vibronic frequency is 1 005.63 cm-1,bent vibronic frequency is 297.86 cm-1 and dissymmetry stretching vibronic frequency is 1 458.09 cm-1.Based on the principles of atomic and molecular reaction statics,the possible electronic states and reasonable dissociation limits for the ground state of SiO2 molecule have been determined.The analytic potential energy function of SiO2（D∞h） molecule has been derived by using the many-body expansion theory.The contour lines are constructed,which shows the static properties of SiO2（D∞h）,such as the equilibrium structure,the lowest energies,etc.The potential energy surface of SiO2（D∞h） is reasonable and very satisfactory.

关 键 词：SIO2 MURRELL-SORBIE函数 多体项展式理论 全空间解析势能函数 

分 类 号：O561.1[理学—原子与分子物理]