Ab initio research on third-order nonlinear optical properties of linear complexes [M(I)(PH 3) 2] +(M=Cu, Ag, Au)

Abstract

Geometry of linear complexes [M(I)(PH 3 ) 2 ] + (M=Cu, Ag, Au) were optimized at different basis set levels adopting ab initio HF and DFT methods of quantum chemistry. The third-order NLO coefficients γ were calculated with FF/HF method. The values y of [M(I)(PH 3 ) 2 ] + (M=Cu, Ag, Au) are 10596.6538, 14649.9410 and 1190.8090a.u. respectively with the basis set of 6-31+G(d) for P and H and the basis set of LANL2DZ for Au by ab initio HF method. The results show the rule of γ[Ag(I)(PH 3 ) 2 ] > γ[Au(I)(PH 3 ) 2 ] + > γ[Cu(I)(PH 3 ) 2 ] + at the different basis set levels.