无限长聚乙炔链非线性光学极化率的从头算研究  

Ab initio Study on the Nonlinear Optical Properties of Infinitely Long Polyacetylene Chain

作　　者：何云清[1] 丁涪江[1] 

机构地区：[1]四川师范大学化学与材料科学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2006年第1期96-100,共5页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省教育厅自然科学重点研究基金资助项目

摘　　要：在从头算RHF/STO-3G水平和RHF/6-31G水平上用CPHF方法计算了聚乙炔链的轴向线性极化率zαz和二阶超极化率zγzzz,最多计算到27个—C≡C—结构单元.讨论了拟合目标函数的选取和拟合函数的确定,以及适当选取拟合数据范围以外推出最可信的单元极化率和超极化率的极限值的问题.Ab initio restricted Hartree-Fock polyacetylene STO-3G and 6-31 G calculations are reported for the linear longitudinal polarizability α= and the second hyperpolarizability γzzzz of the polyacetylcnc chain. The largest molecule we have calculated includes 27-C≡C-units. The values per G ≡ G unit arc accurately extrapolated to the inifinitely long chain. Various computational considerations such as the choice of fitting object functions, the fitting functions as well as the determination of the fitting data area are also discussed.

关 键 词：(超)极化率 从头算 聚乙炔链 拟合 

分 类 号：O641.121[理学—物理化学]