Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules

Jacek Kobus
Phys. Rev. A 91, 022501 – Published 3 February 2015
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Abstract

Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αzz,Az,zz, and hyperpolarizabilities βzzz, γzzz,Bzz,zz, for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H, He, Li, Li+,Li2+,Li,Be2+, Be, B+,C2+, Ne, Mg2+, Mg, Al+,Si2+, Ar, K+,Ca2+,Rb+,Sr2+,Zr4+,He2, Be2,N2,F2,O2, HeNe, LiH2+, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2, and HeNe systems.

  • Received 28 November 2014

DOI:https://doi.org/10.1103/PhysRevA.91.022501

©2015 American Physical Society

Authors & Affiliations

Jacek Kobus*

  • Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Torun, Poland

  • *jacek.kobus@fizyka.umk.pl

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Vol. 91, Iss. 2 — February 2015

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