胺基自由基绝热电离能的理论计算研究  

Theoretical calculations on the adiabatic ionization energy of amidogen radical

作　　者：田巍[1] 姚建永[2] 王渭娜[1] 王文亮[1] 

机构地区：[1]陕西师范大学化学与材料科学学院,陕西西安710062 [2]山东新华制药股份有限公司,山东淄博255005

出　　处：《陕西师范大学学报（自然科学版）》2009年第2期60-63,67,共5页Journal of Shaanxi Normal University：Natural Science Edition

基　　金：陕西省自然科学基金资助项目(2006B12)

摘　　要：采用密度泛函理论B3LYP、BB1K、MPW1K、MPWB1K、MPW1B95和耦合簇理论CCSD(T)方法,分别用6-31+G(d,p)、6-311+G(d,p)、6-311++G(2d,2p)、6-311++G(2df,2p)、6-311G(3df,3pd)和6-311++G(3df,3pd)6种基组对胺基自由基的绝热电离能进行了理论计算.研究表明,零点能校正和弥散基函数引入可以明显改善电离能计算结果,MPW1B95/6-311++G(3df,3pd)给出与实验非常相近的结果.MPWB1K计算结果普遍严重偏离实验值,不适合胺基自由基电离能的计算.The theoretical calculations of the adiabatic ionization energy(AIE) of amidogen radical have been carried out at the B3LYP,BB1K,MPW1K,MPWB1K,MPW1B95 and CCSD(T) levels of thoery with the 6-31+G(d,p),6-311+G(d,p),6-311++G(2d,2p),6-311++G(2df,2p),6-311G(3df,3pd),and 6-311++G(3df,3pd) basis sets.The calculated results show that the accuracy of the AIE is obviously improved by the zero-point energy correction and increasing diffuse functions.The calculated AIE by the MPW1B95/6-311++G(3df,3pd) method accords mu...

关 键 词：胺基自由基 绝热电离能 密度泛函理论 耦合簇方法CCSD(T) 

分 类 号：O641.121[理学—物理化学]