GROUND-STATE POTENTIAL-ENERGY SURFACE, 3D TIME-DEPENDENT INTRAMOLECULAR DYNAMICS AND VIBRATIONAL-STATES OF THE N2H+ MOLECULAR ION

The 3D intramolecular dynamics of the N2H+ molecular ion in its electr onic ground state is reported. A potential energy surface (PES) is num erically calculated by a multireference configuration interaction meth od. Employing this PES we calculated the bound-state eigenvalue spectr um of the N2H+ ion by applying the three-dimensional time-dependent wa vepacket (WP) method for the total angular momentum J = 0. The spectru m is obtained by Fourier transforming the time autocorrelation functio n of single Gaussian wavepackets initially located in the strong inter action region of the PES. We have carried out time-independent variati onal calculations to confirm the energy eigenvalues resulting from the WP calculations. (C) 1998 Elsevier Science B.V.