摘要
用ＣＰＨＦ法研究了ａｂｉｎｉｔｉｏ计算尿素分子的极化率、一阶超极化率和二阶起极化率时，基函数及分子构型对计算结果的影响。结果表明，在基函数中引入极化和弥散函数对计算值有较大影响，而不同水平上得到的分子构型引起的差异较小。并用ＴＤＨＦ法分别计算了外场频率为７１０和１０６４ｎｍ时分子的动态极化率和超极化率。
The relations of basis sets and optimized geometries to the ab initio results for themolecular polarizability, first hyperpolarizability and second hyperpolarizability of urea have beenstudied by coupled-perturbed Hartree-Fork (CPHF) method. The introductions of polarzationand daffuse functions significantly improve the calculation results and the geometries optimized onvarious levels cause relatively small deviations. The dynamic polarizabilities and hyperpolarizabilitiesof in in several nonlinear optical processes have also been calculated by time-dependedCPHF method.
基金
国家自然科学基金
关键词
尿素
极化率
一阶超极化率
二阶超极化率
CPHF
Ah initio Urea Polarizability First hyperpolarizability Second hyperpolarizability
