四川大学学报（自然科学版）2007，Vol.44Issue(3)：627-632,6.
H2O-H2O分子相互作用势能面的从头算
A intermolecular potential energy surface for H2O dimer from ab initio calculations
摘要
Abstract
A new four-dimensional intermolecular potential energy surface(IPS)for H2O dimer on the basis of ab initio calculations is presented.6305 energy points were calculated with the supermolecular approach MP3 level of theory.Full counterpoise correction has been used to eliminate the basis set superposition error.Characteristics of the potential energy curves,such as well-depth,position of the potential minimum,etc.have been studied in detail.Vibrational frequencies for the variable positions have been completely analysed.关键词
H2O-H2O/分子间势能/MP3/基组重叠误差Key words
H2O-H2O,intermolecular potential,MP3,basis superposition error分类
数理科学引用本文复制引用
刘勇,杨维清,朱俊,程艳..H2O-H2O分子相互作用势能面的从头算[J].四川大学学报（自然科学版）,2007,44(3):627-632,6.基金项目
国家自然科学基金(10576020) （10576020）
