Quantum dynamics of the Li+HF-->H+LiF reaction at ultralow temperatures

Details Quantum dynamics of the Li+HF-->H+LiF reaction at ultralow temperatures Quantum dynamics of the Li+HF-->H+LiF reaction at ultralow temperatures

2004-12-16

arxiv.org/abs/physics/0412105v1

Physics

Chemical Physics

24 pages, 8 figures, 1 table, submitted to J. Chem. Phys

Scientific paper

10.1063/1.1884115

Quantum mechanical calculations are reported for the Li+HF(v=0,1,j=0)-->H+LiF(v',j') bimolecular scattering process at low and ultralow temperatures. Calculations have been performed for zero total angular momentum using a recent high accuracy potential energy surface for the X 2A' electronic ground state. For Li+HF(v=0,j=0), the reaction is dominated by resonances due to the decay of metastable states of the Li...F-H van der Waals complex. Assignment of these resonances has been carried out by calculating the eigenenergies of the quasibound states. We also find that while chemical reactivity is greatly enhanced by vibrational excitation the resonances get mostly washed out in the reaction of vibrationally excited HF with Li atoms. In addition, we find that at low energies, the reaction is significantly suppressed due to the formation of rather deeply bound van der Waals complexes and the less efficient tunneling of the relatively heavy fluorine atom.

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