Atomic hartree–fock theory

M. Cohen, R. P. McEachran

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

The Hartree–Fock (HF) approximation, in its many variations, forms the basis of the overwhelming majority of calculations of atomic, molecular, and crystal structures. This chapter deals exclusively with applications of atomic HF theory to calculations of atomic properties and in particular to oscillator strengths for electric dipole transitions. The chapter takes the opportunity to describe the development and application of a number of particularly simple variants of the HF approximation—namely, the frozen core (FC) procedures. These FC approximations share with other HF approximations the ability to predict one-electron properties of atoms (including the rather sensitive oscillator strengths) with remarkable accuracy. Efforts to improve the accuracy of HF calculations, either by including explicit correlation terms in the trial wave functions or through the use of several configurations, inevitably lead to a physically complicated model. This chapter describes the various FC procedures in some detail, illustrating their results by comparison both with the results of the corresponding HF procedures and with more accurate theoretical or experimental values whenever these are available.

Original languageEnglish
Pages (from-to)1-54
Number of pages54
JournalAdvances in Atomic and Molecular Physics
Volume16
Issue numberC
DOIs
StatePublished - 1 Jan 1980

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