Quantum wavepacket dynamics for the 1Σ+ states of boron hydride



We investigate the intramolecular dynamics of the ground state and the first three singlet 1Σ+ 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 B1Σ+ enabling experimental observation of its vibrational states. © 1993 John Wiley & Sons, Inc.