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Atmospheric and Oceanic Optics

, Volume 28, Issue 5, pp 406–414 | Cite as

Multipole electric moments and higher polarizabilities of molecules: Methodology and some results of ab initio calculations

  • Yu. N. KaluginaEmail author
  • V. N. Cherepanov
Spectroscopy of Ambient Medium

Abstract

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.

Keywords

multipole moments higher polarizabilities ab initio calculations 

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© Pleiades Publishing, Ltd. 2015

Authors and Affiliations

  1. 1.National Research Tomsk State UniversityTomskRussia

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