fukui functions revisited

["Alexandre Hocquet" <hocquet-: at :-hotmail.com>]

 Dear CCLers,
Following the Fukui function discussion initiated by H. K. Yeoh, it
 may be
 useful to recall the work of Robert Parr, defining the Fukui function
 as the
 second cross derivative of energy with respect to the number of
 electrons
 and the external potential. Defined this way, the Fukui  function is a
 local
 response function and it may be computed in different ways, as shown by
 the
 recent works of :
 Ayers and Parr, J. Am. Chem. Soc., 2000, 122, 2010
 Michalak et al., J. Phys. Chem. A., 1999, 103, 762
 Korchowied and Uchimaru, J. Phys. Chem. A., 1998, 102, 10167
 If "the frontier orbital concept was criticised on not having
a real theoretical basis", it must be pointed out that this
 definition of a
 fukui fiunction goes "beyond" the frontier orbital
 approximation. Does the
 Fukui function really deserve a criticism adressed to frontier orbital
 ?
 ------------------------------------------------------------
 Alexandre HOCQUET
 Laboratoire de Physicochimie Biomoléculaire et Cellulaire
 ESA CNRS 7033
 hocquet-: at :-lpbc.jussieu.fr
 Fax: 0144277560
 (do not dial first 0 from abroad)
 LPBC, case courrier 138
 4 Place Jussieu, 75252 PARIS Cedex 05 France
 ------------------------------------------------------------
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