Multipole Electric Moments and Higher Polarizabilities of Molecules: Methodology and Some Results of ab initio Calculations

The technique of calculation of electric multipole moments and higher molecular polarizabilities is described. With the help of high-level ab initio methods (R)CCSD(T) and CCSD(T) with different aug-ccVXZ basis sets (X = Q, 5) dipole, quadrupole, octupole, hexadecapole moments and dipole, dipole-quadrupole, dipole-octupole, quadrupole-quadrupole polarizabilities of H2, O2, N2, CO2, CO, CN, HCl, HCN, NaCl, OH, N2H+, CH4, and H2O molecules have been calculated.