Dressed adiabatic and diabatic potentials to study conical intersections for F + H2.
We follow a suggestion by Lipoff and Herschbach [Mol. Phys. 108, 1133 (2010)] and compare dressed and bare adiabatic potentials to get insight regarding the low-energy dynamics (e.g., cold reaction) taking place in molecular systems. In this particular case, we are interested to study the effect of conical intersections (ci) on the interacting atoms. For this purpose, we consider vibrational dressed adiabatic and vibrational dressed diabatic potentials in the entrance channel of reactive systems. According to our study, the most one should expect, in case of F + H(2), is a mild effect of the (1, 2) ci on its reactive/exchange process--an outcome also supported by experiment. This happens although the corresponding dressed and bare potential barriers (and the corresponding van der Waals potential wells) differ significantly from each other.
Department of Chemistry, University of Calcutta, Kolkata-700009, India.
Anita
A
Das
Tapas
T
Sahoo
Debasis
D
Mukhopadhyay
Satrajit
S
Adhikari
Michael
M
Baer