Multipole moments, polarizabilities, and hyperpolarizabilities for N2 from fourth‐order many‐body perturbation theory calculations

摘要: All multipole moment, polarizability, and hyperpolarizability tensors up to the fourth rank are calculated for ground 1Σ+g state of N2 at its equilibrium bond length. These properties obtained from fourth‐order Mo/ller–Plesset perturbation theory energies in presence various configurations point charges. Electron correlation was found affect longitudinal components most. Some anisotropies these change by as much 105% upon inclusion electron correlation. The results good agreement with all previous reliable theoretical experimental values. values quadrupole–quadrupole (C) dipole–octopole polarizabilities, dipole–dipole–quadrupole (B) dipole–dipole–dipole–dipole (γ) hyperpolarizabilities most accurate ones available. Our best vibrationless estimates isotropic averages quantities C=40.371 e2 a40 E−1h, B=−149 e3 a40 E−2h, γ=830e4 a40 E−3h.