Theoretical Study of Small Water Clusters of Sulfur Dioxide

• 作 者: ZHAO Ya-Ying ZENG Eddy Y ZHANG
• 机 构: ResearchCenterofEnvironmentalEngineeringandManagement,StateKeyLaboratoryofOrganicGeochemistry,Depart
• 出 处: 结构化学
• 发表日期: 2010年4期
• 关键词: 二氧化硫 分子团簇 纯净水 密度泛函理论 平衡几何构型 集群计算 从头算方法 B3LYP
• 基金项目: supported by the National Natural Science Foundation of China （20528706）, the China Postdoctoral Science Foundation （20090450385）

The intermolecular clusters of sulfur dioxide with water, SO2(H2O)n (n = 2～5), are studied by using B3LYP density functional theory and MP2 ab initio methods along with the large basis sets (6-311++G(d,p) and aug-cc-pVDZ). The equilibrium geometries, inte