己基氧自由基异构体的结构、电子亲合能和谐振频率  

STRUCTURES,ELECTRON AFFINITIES AND HARMONIC VIBRATIONAL FREQUENCIES OF ISOMERS OF HEXOXY RADICALS AND THEIR ANIONS

作　　者：卢诰宇[1] 徐文国[1] 卢士香[1] 杨桔材[2] 

机构地区：[1]北京理工大学理学院,北京100081 [2]内蒙古工业大学能源与动力工程学院,呼和浩特010051

出　　处：《内蒙古工业大学学报（自然科学版）》2011年第4期469-477,共9页Journal of Inner Mongolia University of Technology：Natural Science Edition

摘　　要：选用三种不同的密度泛函理论方法(BP86,BLYP和BPW91),在全电子双ζ加极化加弥散函数基组(DZP++)下,对己基氧自由基十七种异构体及其负离子进行系统研究,获得它们的基态结构、电子亲合能和谐振频率。预测除k-C6H13O-为Cs结构外,其它自由基和负离子均为C1基态结构。BP86方法预测的绝热电子亲合能最可靠,平均绝对误差是0.054eV。谐振频率方面,BP86方法预测的各异构体中C-O键对称伸缩振动频率的范围为1007-1210cm-1。Three different density functional theoretical methods（BP86,BLYP,and BPW91） have been employed to predict the molecular structures and adiabatic electronic affinities of seventeen isomers of hexoxy radicals and their anions.double-ζ plus polarization quality with additional s-and p-type diffuse functions,labeled as DZP＋＋.is used as the basis of the study It is predicted that,Except for k-C6H13O-,the optimized geometries of the other radicals and anions are all in C1 symmetry.The BP86 method is most reliable for prediction of adiabatic electron affinities,with the average absolute error being 0.054 eV.The symmetrical stretching vibrational frequencies of C-O bond predivted are,respectively,within the range of 1007-1210 cm-1（BP86）,（by use of BP86 method）,999-1167 cm-1（by use of BLYPmethod）,1013-1175 cm^-1（by use ofBPW91method）,respectively.

关 键 词：己基氧自由基 分子结构 密度泛函理论 电子亲合能 谐振频率 

分 类 号：O552.5[理学—热学与物质分子运动论]