四川师范大学学报（自然科学版）2012，Vol.35Issue(1)：101-104,4.DOI:10.3969/j.issn.1001-8395.2012.01.022
SiO2分子线性结构的解析势能函数
Analytic Potential Energy Function of SiO2 Linear Molecule
摘要
Abstract
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 (Dh) ground state structure with R, =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"' 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 (Dxh) molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which shows the static properties of SiO2(Dxh) , such as the equilibrium structure, the lowest energies, etc. The potential energy surface of SiO2(Z).ft) 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Key words
SiO2/ Murrell-Sorbie function/ many-body expansion theory/ analytical potential function of all room分类
数理科学引用本文复制引用
伍冬兰,谢安东,颜亮,曾学锋..SiO2分子线性结构的解析势能函数[J].四川师范大学学报（自然科学版）,2012,35(1):101-104,4.基金项目
国家自然科学基金(10965002)、江西省自然科学基金(2010GQW0031)和江西省科技厅科技项目(GJJ11540)资助项目 （10965002）
