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

Authors
BROECKHOVE J FEYEN B VANLEUVEN P CIMIRAGLIA R PERSICO M
Citation
J. Broeckhove et al., QUANTUM WAVEPACKET DYNAMICS FOR THE (1)SIGMA(+) STATES OF BORON HYDRIDE, International journal of quantum chemistry, 1993, pp. 517-526
Citations number
34
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Year of publication
1993
Supplement
27
Pages
517 - 526
Database
ISI
SICI code
0020-7608(1993):<517:QWDFT(>2.0.ZU;2-6
Abstract
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 the se states have strong nonadiabatic couplings, resulting in a complex t opology of avoided crossing regions and double well potentials. We att empt 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.