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.
Quantum wavepacket dynamics for the ^1\Sigma^+ states of Boron Hydride
CIMIRAGLIA, Renzo;
1993
Abstract
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.File in questo prodotto:
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