Multipole moments, polarizabilities, and hyperpolarizabilities for N2from fourthhyphen;order manyhyphen;body perturbation theory calculations

摘要

All multipole moment, polarizability, and hyperpolarizability tensors up to the fourth rank are calculated for the ground1Sgr;+gstate of N2at its equilibrium bond length. These properties are obtained from fourthhyphen;order Moslash;llerndash;Plesset perturbation theory energies of N2in the presence of various configurations of point charges. Electron correlation was found to affect the longitudinal components the most. Some of the anisotropies of these tensors change by as much as 105percnt; upon inclusion of electron correlation. The results are in good agreement with all previous reliable theoretical and experimental values. The calculated values of the quadrupolendash;quadrupole (C) and dipolendash;octopole polarizabilities, and the dipolendash;dipolendash;quadrupole (B) and dipolendash;dipolendash;dipolendash;dipole (ggr;) hyperpolarizabilities are the most accurate ones available. Our best vibrationless estimates of the isotropic averages of these quantities areCmacr;=40.371e2thinsp;a40thinsp;Eminus;1h,Bmacr;=minus;149e3thinsp;a40thinsp;Eminus;2h, and ggr;macr;=830e4thinsp;a40thinsp;Eminus;3h.