ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Second-order Rayleigh-Schrödinger Hartree-Fock perturbation theory is applied to evaluate the correlation energy for the 4f14 shell of Yb. The partial-wave (PW) increments to the pair energies, and the total correlation energy are calculated using first-order radial pair functions obtained as the solution of two-dimensional differential equations. These equations are solved using the Chalmers University version of the finite difference method. The total second-order correlation energy amounts to 0.89573 hartree. The results for the pair energies, which are close to the all-external pair energies, are compared with related CI values. It turns out that the correlation effects within the 4f shell of rare-earth systems are dominated by the all-external effects. The ff and gg PWS are dominant in the description of the correlation effects in the 4f shell and provide 80% of the total correlation energy. Next in importance are the dd, hh, and dg PWS which provide 12% of the total correlation energy.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270604
