Research associate IIKW, Belgium.
Quantum wavepacket dynamics for the 1Σ+ states of boron hydride
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 517–526, 13/20 March 1993
How to Cite
Broeckhove, J., Feyen, B., Van Leuven, P., Cimiraglia, R. and Persico, M. (1993), Quantum wavepacket dynamics for the 1Σ+ states of boron hydride. Int. J. Quantum Chem., 48: 517–526. doi: 10.1002/qua.560480849
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 13 MAY 1993
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.