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A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH

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Authors : D. O. Kashinski, D. Talbi, A. P. Hickman, O. E. Di Nallo, F. Colboc, K. Chakrabarti, I. F. Schneider, and J. Zs. Mezei
Abstract : A quantitative theoretical study of the dissociative recombination of SH+ with electrons has been carrieed out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH+ and SH. The block diagonalization method was used to disentangle strongly interacting SH valence and Rydberg states and to construct a diabatic Hamiltonian whose diagonal matrix elements provide the diabatic potential energy curves. The off-diagonal elements are related to the electronic valence-Rydberg couplings. Cross sections and rate coefficients for the dissociative recombination reaction were calculated with a stepwise version of the multichannel quantum defect theory, using the molecular data provided by the block diagonalization method. The calculated rates are compared with the most recent measurements performed on the ion Test Storage Ring (TSR) in Heidelberg, Germany
Journa : Journal of Chemical Physics, 146, 204109 (2017)