CORRELATION-EFFECTS AND VIBRONIC COUPLING FEATURES IN THE INTERACTIONOF H- IONS WITH N-2 MOLECULES

This paper discusses the calculation of the potential energy surfaces (PES) for the electronic singlet states of C-2v and C-xv symmetries of a nitrogen molecule interacting with the atomic hydrogen negative ion . The behavior of such surfaces is analyzed as a function of relative orientations and also of the molecular internal coordinate. The PES's have been obtained using an ab initio, multireference configuration in teraction method (MRDCI) and the effects of correlation forces and of basis set size are analyzed in order to understand the role of electro n transfer (ET) processes which are likely to take place during closer collisions between partners and which are suggested to be responsible for the vibronic coupling effects which occur during low-energy scatt ering. The general features of the orientational anisotropy of this in teraction, of its dependence on the molecular coordinate, and of the s trength of its coupling with the impinging negative ion are also analy zed and discussed. (C) 1996 American Institute of Physics.