Nuclear Fukui function and Berlin's binding function: Prediction of the Jahn-Teller distortion

The properties of the derivative of the total binding function (the virial of the forces) with respect to the number of electrons and its decomposition at local and atomic level have been analyzed. At local level the binding function is expressed by the Berlin function f(upsilon)(r) and the electronic Fukui function f(r). The atomic analog is expressed in terms of the nuclear Fukui function (FF) and the nuclear position vectors. A relationship between the local maps of f(upsilon)(r)f(r), the nuclear FF vectors, and the Jahn-Teller distortion direction is discussed. It is predicted that upon ionization the symmetry of the nearest local stationary point for BH3 is C-2 upsilon, for AH(4) molecules (CH4 and SiH4) D-2d, and for C3H6 C-2 upsilon. For the benzene anion a D-2h symmetry is predicted. (C) 2001 American Institute of Physics.