二阶超极化率γ的Hartree-Fock极限值的再研究

化学学报 ›› 2004, Vol. 62 ›› Issue (17): 1607-1611. 上一篇下一篇

研究论文

二阶超极化率γ的Hartree-Fock极限值的再研究

刘柳斜, 丁涪江

四川师范大学化学系, 成都, 610061

投稿日期:2004-02-01 修回日期:2004-04-14 发布日期:2014-02-17
通讯作者: fjding@mail.sc.cninfo.net
作者简介:丁涪江E-mail:fjding@mail.sc.cninfo.net
基金资助:
四川省教育厅重点课题(No.2003A087)资助项目.

Further Study on Hartree-Fock Limit Values of the Second Hyperpolarizabilities γ

LIU Liu-Xie, DING Fu-Jiang

Department of Chemistry, Sichuan Normal University, Chengdu 610061

Received:2004-02-01 Revised:2004-04-14 Published:2014-02-17

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摘要/Abstract

用有限场(FF)方法,在ROHF/x-aug-cc-pVXZ(x=1～5或7,X=T,Q)水平上计算了C,N,O,F,OH和OH⁺等开壳层原子和分子、离子的二阶超极化率γ.与闭壳层原子和分子的计算结果相类似,γ随基组的增大出现一个拐点.拐点对应的γ值与数字轨道计算的γ值符合得较好,其平均相对误差分别为1.79%(x-aug-cc-pVTZ)和1.91%(x-aug-cc-pVQZ),故计算二阶超极化率γ不需使用g函数.进一步研究表明,用x-aug-cc-pVTZ系列基组不仅可以得到γ的Hartree-Fock极限值,而且可以用来作较准确的二阶超极化率相关效应的计算.

关键词: 超极化率, Hartree-Fock极限值, 有限场(FF)法, 从头算

The second hyperpolarizabilities (γ) of several open shell atoms, ion and molecule C, N, O, F, OH and OH⁺ have been calculated at ROHF/x-aug-cc-pVXZ level (x=0～5 or 7, X=T or Q) by finite-field method (FF).The γ exhibits a decided tendency toward smooth convergence as a function of the number of diffuse functions added to the standard cc-pVXZ sets (x-aug dependence) at first.Then when x is more than 4 or 5, γ blows up as a consequence.It is just as the situation in calculations of close shell atoms and molecules by coupled-perturbed Hatree-Fock method (CPHF).If the abscissa is x (the number of diffuse functions), then γ, as a function of x, shows an inflection point.And the γ values at inflexion points are good estimates for the Hatree-Fock limits.The average relative error of γ values at inflexion points is 1.79% for x-aug-cc-pVTZ and 1.91% for x-aug-cc-pVQZ respectively, so the x-aug-cc-pVTZ basis sets are suitable for calculations of hyperpolarizabilities.The second hyperpolarizability γ of Ne has also been calculated at CCSD(T)/5-aug-cc-pVTZ level by FF method, and the result is close to the experimental value.It has been found that the x-aug-cc-pVTZ basis sets are appropriate not only for SCF but also for high-level correlated calculations of the second hyperpolarizabilities.

Key words: hyperpolarizability, Hatree-Fock limit, finite-field method, ab-initio calculation

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刘柳斜, 丁涪江. 二阶超极化率γ的Hartree-Fock极限值的再研究[J]. 化学学报, 2004, 62(17): 1607-1611.

LIU Liu-Xie, DING Fu-Jiang. Further Study on Hartree-Fock Limit Values of the Second Hyperpolarizabilities γ[J]. Acta Chimica Sinica, 2004, 62(17): 1607-1611.

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二阶超极化率γ的Hartree-Fock极限值的再研究

Further Study on Hartree-Fock Limit Values of the Second Hyperpolarizabilities γ

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