Vibrational deactivation of F2(ν=1,j=0) by 1H at very low energy

Abstract

Abstract We present close coupling calculations of the vibrational quenching cross-sections and rate constants for the F2(ν=1,j=0) molecule colliding with 1H atoms. The open-shell van der Waals complex H–F2 is studied using the internally contracted multireference configuration interaction method and an extensive basis set. The potential energy surface describing the H–F2 complex is obtained by fitting the ab initio points using the reproducing kernel Hilbert space method (RKHS). As for the closed shell He–F2 complex, we find that this surface exhibits two minima, the well associated with the linear intermediate being deeper than the one associated with the T-shape one. The quenching cross-section exhibits an unusual peak at very low energy which we suggest to be due to the presence of the reactive channel. The similarities and differences with the He–F2 system are also discussed.