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 , and hyperpolarizabilities , , 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: , He, Li, , Be, , Ne, , Mg, , Ar, , , HeNe, , 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 , and HeNe systems.
- Received 28 November 2014
DOI:https://doi.org/10.1103/PhysRevA.91.022501
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