ELECTRON CORRELATION-EFFECTS ON FUKUI FUNCTIONS

Authors
LANGENAEKER W DEPROFT F GEERLINGS P
Citation
W. Langenaeker et al., ELECTRON CORRELATION-EFFECTS ON FUKUI FUNCTIONS, Journal of molecular structure. Theochem, 362(2), 1996, pp. 175-179
Citations number
45
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
362
Issue
2
Year of publication
1996
Pages
175 - 179
Database
ISI
SICI code
0166-1280(1996)362:2<175:ECOFF>2.0.ZU;2-6
Abstract
The effect of electron correlation on the Fukui function f(-) (r) is s tudied for three closed shell molecules of the ambident nucleophile ty pe using the Configuration Interaction with Single and Double excitati ons (CISD) method. These effects are shown to be of relatively small i mportance, thereby stressing the reliability of Hartree-Fock type calc ulations.