论文部分内容阅读
在６-３１Ｇ水平上优化了２，４一二氨基－１，３－环下烷二酮（ＮＳＱ）的分子构型，并计算了振动频率．分别用有限场方法（ＦＦ）及耦合微扰方法（ＣＰＨＦ）在ａｂｉｎｉｔｉｏ／４－３１Ｇ＋ｐｄ／ｐ水平上计算了ＮＳＱ分子的线性极化率α和二阶超极化率γ，并用ＭＰ２／ＦＦ作电子相关能校正α和γ的ＭＰ２计算值较ＲＨＦ增大９％和７８％．用三态模型对计算结果进行了分析．
The molecular configuration of 2,4-diamino-1,3-cyclohexanedione (NSQ) was optimized at 6-31G level and the frequency of vibration was calculated. The linear polarizabilities α and the second-order hyperpolarizabilities γ of NSQ molecules were calculated at the abinitio / 4-31G + pd / p level using the finite field method (FF) and coupled perturbation method (CPHF) The electron-dependent corrections for α and γ for MP2 were 9% and 78% greater than for RHF. The three-state model is used to analyze the calculation results.