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Quantum wavepacket dynamics for the 1 Σ + states of boron hydride
Author(s) -
Broeckhove J.,
Feyen B.,
Van Leuven P.,
Cimiraglia R.,
Persico M.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480849
Subject(s) - boron , hydride , wave packet , quantum , dynamics (music) , physics , chemistry , atomic physics , quantum mechanics , nuclear physics , hydrogen , acoustics
We investigate the intramolecular dynamics of the ground state and the first three singlet 1 Σ + 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 Σ + enabling experimental observation of its vibrational states. © 1993 John Wiley & Sons, Inc.