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

Author: Kobus, J.

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 71-113(43)

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Abstract:

This article presents the numerical, finite difference, Hartree-Fock method as a source of reference values of total energies, multipole moments, static polarizabilities and hyperpolarizabilities (α_zz, β_zzz, γ_zzzz, A_z,zz and B_zz,zz) for atoms and diatomic molecules. The finite field method is used to evaluate polarizabilities and hyperpolarizabilities as derivatives of the dipole and quadrupole moments with respect to the field. The finite difference calculations are compared with other numerical and finite basis set results. Since the finite difference Hartree-Fock method is capable of producing multipole moments with 10-12 significant figure accuracy the high quality of (hyper)polarizability values can be guaranteed.

Keywords: ATOMS; DIATOMIC MOLECULES; HARTREE-FOCK; MULTIPOLE MOMENTS; STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES

Document Type: Research article

Affiliations: 1: Instytut Fizyki, Uniwersytet Mikołaja Kopernika, ul. Grudziadzka 5/7, 87-100 Toruú, Poland

Publication date: 2007-11-01