Ab Initio/有限场方法计算尿素分子的非线性光学极化率  

An ab initio/finite field study of the nonlinear optical susceptibilities of urea

作　　者：杨明理[1,2] 杨世光[1,2] 孙泽民[1,2] 鄢国森 

机构地区：[1]四川大学化学系 [2]西南石油学院化工系

出　　处：《原子与分子物理学报》1999年第3期413-417,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金

摘　　要：用有限场（ＦＦ）方法在４－３１Ｇ＋２ｐ２ｄ水平上研究了外加电场强度对尿素分子的偶极矩，极化率，一阶超极化率，二阶超极化率的影响。计算发现，要获得上述性质的稳定计算结果，电场强度需确定在０．００１—０．００４ａ．ｕ．范围内。在此电场强度范围内，与耦合微扰ＨａｒｔｒｅｅＦｏｒｋ（ＣＰＨＦ）法的计算结果符合较好，且可有效地利用二级微扰方法（ＭＰ２）进行电子相关计算。The external electric field strength dependent dipole moment, polarizability, first and second hyperpolarizabilities of urea molecule have been studied by ab initio/finite field(FF) method at 4-31G+ 2p2d level. The stable results of above properties require a particular range of the field strength from 0 001 to 0 004 a.u.. The present results in this range are in good agreement with those obtained by couple perturbed Hartree Fork (CPHF)method at the same level. The electron correlation calculations(MP2) have also been carried out and proved to be available.

关 键 词：ABINITIO 有限场 非线性光学 极化率 尿素 

分 类 号：O641.12[理学—物理化学]