Vol. 28, issue 05, article # 7

Kalugina Yu.N., Cherepanov V.N. Multipole electric moments and higher polarizabilities of molecules: The methodology and some results of ab initio calculations. // Optika Atmosfery i Okeana. 2015. V. 28. No. 05. P. 436-442 [in Russian].
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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).

Keywords:

multipole moments, higher polarizabilities, ab initio calculations

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