摘要
用ａｂｉｎｉｔｉｏ／有限场（ＦＦ）方法在４３１Ｇ＋ｐｄ／ｐ水平上计算了三个环丁烯１，２二酮衍生物分子的偶极矩μ，线性极化率α，一阶超极化率β和二阶超极化率γ．计算表明，分子构型的优化水平，如ＲＨＦ／６３１Ｇ和ＭＰ２／６３１Ｇ，对计算结果影响较小。
The dipole moments,linear polarizabilities,and first and second hyperpolarizabilities have been studied by ab initio/finite field(FF) method at 4 31G+pd/p level.The calculations show that the different techniques for optimizing a molecular geometry,such as RHF/6 31G and MP2/6 31G ,cause small changes to the results.An electron correlation correction based on the second order Moller Plesset perturbation theory improves greatly the nonlinear optical susceptibilities,especially for higher order polarizabilities.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
1999年第3期545-549,共5页
Journal of Sichuan University(Natural Science Edition)
基金
国家自然科学基金
关键词
电子相关效应
衍生物
环丁烯二酮
超极化率
Ab initio
finite field method
squarate
electron correlation effect
nonlinear susceptibility
