Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||Calculation of molecular electrostatic potentials and Fukui functions using density functional methods|
|Authors: ||DeProft, F|
|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.|
|ISI #: ||A1996UX01700007|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.