A. Dkhissi et al., METHODOLOGICAL STUDY OF BECKE3-LYP DENSITY-FUNCTIONAL ADAPTED TO THE DETERMINATION OF ACCURATE INFRARED SIGNATURE FOR HYDROGEN-BONDED COMPLEXES, Journal of molecular structure, 416(1-3), 1997, pp. 1-9
The density functional theory is able to accurately reproduce the expe
rimentally observed infrared shifts for donor or acceptor molecules in
volved in hydrogen-bonded complexes, For this purpose it is shown that
it is necessary to change the Becke parametrization of the exchange c
orrelation energy in the Becke3-LYP density functional. This proposal
has been applied to the weak (FH)(2) and to the medium strength FH...N
H3 hydrogen-bonded complexes. With the new proposed parametrization of
the Becke functional it is shown that it is not possible to concomita
ntly represent intermolecular properties and binding energies with goo
d accuracy because the dispersion energy is not included in DFT. (C) 1
997 Elsevier Science B.V.