QUANTUM WAVEPACKET DYNAMICS FOR THE (1)SIGMA(+) STATES OF BORON HYDRIDE

We investigate the intramolecular dynamics of the ground state and the first three singlet (1) Sigma(+) excited states of boron hydride (BH) using the split-operator method. Ab initio calculations show that these states have strong nonadiabatic couplings, resulting in a complex topology of avoided crossing regions and double well potentials. We attempt to find a method to populate the second minimum of B (1) Sigma(+) enabling experimental observation of its vibrational states. (C) 1993 John Wiley and Sons, Inc.