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

Broeckhove J. | Zendy; Feyen B. | Zendy; Van Leuven P. | Zendy; Cimiraglia R. | Zendy; Persico M. | Zendy

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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.

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