TY - JOUR
T1 - Atomic hartree–fock theory
AU - Cohen, M.
AU - McEachran, R. P.
PY - 1980/1/1
Y1 - 1980/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77956870068&partnerID=8YFLogxK
U2 - 10.1016/S0065-2199(08)60005-6
DO - 10.1016/S0065-2199(08)60005-6
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AN - SCOPUS:77956870068
SN - 0065-2199
VL - 16
SP - 1
EP - 54
JO - Advances in Atomic and Molecular Physics
JF - Advances in Atomic and Molecular Physics
IS - C
ER -