Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
88 (1988), S. 7617-7622
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Third-order pair energies and the total third-order energy are obtained for the first time for an atomic system containing 3d electrons. The variational–perturbation method is applied within the framework of the Rayleigh–Schrödinger perturbation theory with H0=HHF. The N-electron first-order wave function is defined in terms of orbital configurations of one-electron functions and symmetry-adapted pair functions in the form of partial-wave (PW) expansions. Extensive basis sets including all PW up to l,l'≤9 are used. For Zn2+ the total third-order energy amounts to about 9% of the second-order energy obtained in the same basis set, which is considerably more than for closed-shell ten-electron systems. Values of the energy functional for the function ψ0+λψ1 are also reported. The latter represent the most accurate variational results obtained so far for atomic systems containing 3d electrons.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.454326
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