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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3390

Title: Calculation of molecular electrostatic potentials and Fukui functions using density functional methods
Authors: DeProft, F
MARTIN, Jan
Geerlings, P
Issue Date: 1996
Publisher: Elsevier Science B.V.
Citation: CHEMICAL PHYSICS LETTERS, 256(4-5). p. 400-408
Abstract: The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui functions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield results close to accurate electron correlation methods if basis sets of sufficient quality are used.
Notes: FREE UNIV BRUSSELS,FAC WETENSCHAPPEN,B-1050 BRUSSELS,BELGIUM. LIMBURGS UNIV CENTRUM,INST SCI MAT,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.
URI: http://hdl.handle.net/1942/3390
DOI: 10.1016/0009-2614(96)00469-1
ISI #: A1996UX01700007
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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