Multipole electric moments and higher polarizabilities of molecules: The methodology and some results of ab initio calculations
Yu.N. Kalugina, V.N. Cherepanov
National Research Tomsk State University, 36, Lenin Avenue, Tomsk, 634050,Russia
Keywords: multipole moments, higher polarizabilities, ab initio calculations
Abstract
A technique for calculation of the electric multipole moments and higher molecular polarizabilities is described. The dipole, quadrupole, octupole, hexadecapole moments and the dipole, dipole-quadrupole, dipole-octupole, quadrupole-quadrupole polarizabilities of H2, O2, N2, CO2, CO, CN, HCl, HCN, NaCl, OH, N2H+, CH4, H2O molecules have been calculated using ab initio methods (R)CCSD(T) and CCSD(T) of high level with different aug-ccVXZ bases (X = Q, 5).
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