Journal of Physical Chemistry A, Vol.101, No.49, 9520-9524, 1997
On the relation between bonding and the spin-orbit interaction in BNe: the C-2 Delta and 1(4)Pi states
The C-2 Delta stare of BAr does not fluoresce whereas the C-2 Delta state of BNe does [Yang, X.; Hwang, E,; Dagdigian, P. J. J. Chem. Phys. 1996, 104, 599], Two explanations are possible: in BNe, the spin-orbit interaction is too weak to quench the fluorescence or tile location of the C-2 Delta-1(4)II intersection is unfavorable. In this work computational techniques are used to study the spin-orbit induced predissociation of BNe(C-2 Delta, v) and its relation to the origin of bonding in C-2 Delta.