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采用量子化学ab initio HF和DFT B3LYP方法,在考虑赝势双-ζ的LANL2DZ基组水平上对XAuPH3（X=H,F,Cl,Br,I,CN,CH3）分别进行几何构型优化,并与MP2的结果进行比较.以优化结构为基础,进一步引入外电场,运用有限场HF方法探讨各体系的净电荷分布、前线分子轨道以及非线性光学性质.该体系具有电子给体-金属-电子受体（D-M-A）结构类型,当分子中发生电子跃迁时,电荷转移越明显,其非线性光学性质越好.所选体系中,IAuPH3的βvec,γ值最大,分别为1184.1942,17341.9214a.u用同样的方法计算了D-π-A型有机共轭体系IC6H4PH3+,其βvec,γ值为710.7697,11664.1405 a.u.,IAuPH3与其相比,非线性光学性质更为明显.
The geometrical configurations of XAuPH3 (X = H, F, Cl, Br, I, CN and CH3) were optimized by using the quantum chemistry ab initio HF and the DFT B3LYP method at the LANL2DZ basis set considering pseudo- And compared with the results of MP2. Based on the optimized structure, the external electric field was further introduced and the net charge distribution, frontier molecular orbital and nonlinear optical properties of each system were investigated by using the finite field HF method. The system has electron donor- The structural type of electron acceptor (DMA), when the electronic transition occurs in the molecule, the more obvious the charge transfer, the better the nonlinear optical properties.The IAEPH3 has the largest βvec, γ values of 1184.1942,17341.9214au The same method was used to calculate the IC6H4PH3 + of organic conjugated system of D-π-A type. The βvec, γ values were 710.7697 and 11664.1405 au, respectively. Compared with IAuPH3, the nonlinear optical properties were more obvious.