乙炔基(C_2H)自由基分子的电子结构研究  

Study on Electronic Structure of C_2H Free Radica

作　　者：任川宏[1] 

机构地区：[1]西华大学理化学院,四川成都610039

出　　处：《西华大学学报（自然科学版）》2007年第4期90-92,共3页Journal of Xihua University:Natural Science Edition

摘　　要：应用原子分子反应静力学原理和密度泛涵理论B3LYP方法,在6-311++G**和aug-cc-pVTZ基函数上,对乙炔基自由基C2H分子双重态和四重态的可能电子结构进行了理论计算。结果表明:C2H分子双重态存在一个线形C∞v和角形C2v稳定结构,对应电子态为2∑和2A1;四重态也有一个角形CS稳定结构,电子状态为4A″,乙炔基自由基C2H基态电子状态为2∑。计算还表明,C2H自由基的结构和能量不存在基函数的依赖性。The electronic structure of C2H free radica with the diplex and tetraplex states was calculated using atomic and molecular reaction statics and C2H free radica was studied using density functional theory with 6-311+ +G** and aug-cc-pvTZ basis.The results obtained show that C2H molecule has the stable linear C∞v and C2v structure in diplex state and the stable nonlinear Cs structure in tetraplex state.The ground state of C2H free radica is 2 ∑ with linear structure.

关 键 词：C2H 电子结构 B3LYP 

分 类 号：O641[理学—物理化学]