A Theoretical Study on the Equilibrium Structures and Relative Stabilities of H2SO

• 作 者: 陈文凯 杨迎春 李俊汉 叶芝祥 杨怀金
• 机 构: DepartmentofChemistry,DepartmentofEarthandEnvironmentalSciences
• 出 处: 结构化学
• 发表日期: 2005年1期
• 关键词: H2SO 理论研究 平衡结构 相对稳定性 密度泛函理论 异构化 跃迁态理论 H_2SO density functional theory isomeriz
• 基金项目: supported by Fujian Provincial Department of Education，福建省科技管理局科研项目

MP2 and DFT/B3LYP calculations with Aug-cc-pvTz and Aug-cc-pvQz basis set levels are used to investigate the equilibrium structures and isomerization of H2SO isomers. All of the transition states have been calculated and confirmed by the intrinsic reactio