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:
The formalism of Colle and Salvetti for the calculation of the correlation energy of electronic systems has proven to be highly successful in a wide variety of applications. Several authors have applied the method and analyzed its usefulness.The Colle and Salvetti ansatz for the correlation energy isWe test the limits of validity for expression (2) by applying it to the series of ions isoelectronic with helium, (two-electron case) and beryllium, (four-electron case). We find that the approximation breaks down for sufficiently high Z. We also compare the results given by Eqs. (1) and (2). We find that although both expressions give the same result for the neutral He atom, in general they do not.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560382422
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