Integral equation approach to scaled 1/Z-expansions of Hartree--Fock energies

Journal Article · Tue Jan 01 04:00:00 EST 1980 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.438910· OSTI ID:5729443

McDowell, K

A resummation of certain single-excitation perturbation diagrams occurring in a scaled 1/Z-expansion of atomic Hartree--Fock energies is accomplished by introducing a new integral equation. To test the new procedure, calculations are carried out on the atomic two-electron isoelectronic sequence. It is found that the resulting approximate Hartree--Fock energy appears to be an upper bound to the exact energy. Agreement with previous accurate results to within 10/sup -6/ a.u. is obtained with the exception of the H/sup -/ ion. Here the agreement is within 10/sup -4/ a.u.

• Research Organization: Department of Chemistry and Geology, Clemson University, Clemson, South Carolina 29631
• OSTI ID: 5729443
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 72:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ANIONS
ATOMIC IONS
ATOMIC NUMBER
ATOMS
CHARGED PARTICLES
ELECTRONIC STRUCTURE
EQUATIONS
HARTREE-FOCK METHOD
HYDROGEN IONS
HYDROGEN IONS 1 MINUS
INTEGRAL EQUATIONS
IONS
ISOELECTRONIC ATOMS