Chemical Physics Letters, Vol.496, No.4-6, 248-253, 2010
Quantum reactive scattering calculations of H + F-2 and Mu + F-2 reactions on a new ab initio potential energy surface
A global potential energy surface of the H + F-2 -> HF + F reaction was developed at the MRCI/aug-cc-pVQZ ab initio electronic structure level. Time-independent quantum reactive scattering calculations were performed on the developed potential energy surface. Thermal rate constants for the H + F-2 and Mu + F-2 reactions were calculated from the J = 0 cumulative reaction probabilities and compared to available experimental data. A strongly curved Arrhenius plot observed in the Mu + F-2 experiments was nearly reproduced by the present quantum dynamics calculations. The effect of F-2 vibrational excitation on reactivity is also discussed. (C) 2010 Elsevier B.V. All rights reserved.