OCS分子单重态和三重态结构的密度泛函理论研究  

Density functional theory study of OCS molecule in singlet and triplet states

作　　者：江文世[1] 毛华平[2] 

机构地区：[1]西昌学院教务处,四川西昌615013 [2]重庆三峡学院科技处

出　　处：《化学研究与应用》2005年第6期802-804,共3页Chemical Research and Application

摘　　要：The Equilibrium geometrical optimizations on OCS linear and nonlinear molecules in the singlet and triplet states have been made using density functional theory B3LYP method with 6-31l++G**and aug-CC-pVTZ basis sets.The ground state is 1∑with linear C∞v symmetry The linear and nonlinear structures in singlet state can be stable,and there is only nonlinear stablestructure in triplet state.The Equilibrium geometrical optimizations on OCS linear and nonlinear molecules in the singlet and triplet states have been made using density functional theory B3LYP method with 6 -311 ＋ ＋ G^＊ ＊ and aug - CC - pVTZ basis sets, The ground state is ^1∑ with linear C∞ , symmetry The linear and nonlinear structures in singlet state can be stable, and there is only nonlinear stablestructure in triplet state.

关 键 词：OCS 单重态 二重态 B3LYP 

分 类 号：O641.121[理学—物理化学]