CCL: QTAIM or else

 Sent to CCL by: "Stefan  Grimme" [grimme- -thch.uni-bonn.de]
 >I do not at all agree with the statement of Prof Grimme saying that
 >"I don't think that QTAIM can give you a reasonable answer because its
 >predictions are in serious disagreement with experimental data for a
 >related case,"
 >This paper has been rebutted by Bader and also by myself in
 >The QTAIM Perspective of Chemical Bonding , P.L.A. Popelier in
 >The Nature of the Chemical Bond Revisited, Chapter 8, pp 271-308 (pp 1-38),
 >Eds. G. Frenking and S. Shaik, Wiley-VCH, 2014.
 >For your convenience let me quote a relevant passage from this Chapter:
 >"Moreover, it should be emphasized that the German authors invoked the
 >architecture of the MM3 force field in order to separate molecular potential
 energy into chemically meaningful parts."
 A force-field was merely used for further analysis but the main point of the
 paper, the EXPERIMENTALLY OBSERVED tiny splitting between the symmetric and
 anti-symmetric stretch C-D vibrations in dideutero-phenanthrene is not
 affected or related to its use. The strong interpretation of the QTAIM that
 energy local lowerings ("bonding") have a chemical meaning is
 falsified by the experiment in the original paper. According to to QTAIM one
 would expect a large splitting (of +/- sign depending if its repulsive or
 attractive) but practically nothing (about 10 cm^-1) is seen. I don't seen any
 reasonable rebuttal to this fact. As mentioned already in the original work, an
 energy lowering of 7-8 kcal/mol for this D...D interaction as predicted by QTAIM
 should lead to  splittings on the order of hundreds of cm^-1.
 Cheers!
 Stefan