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>Abinitiotreatment of electronically inelastic K+H collisions using a direct integration method for the solution of the coupledhyphen;channel scattering equations in electronically adiabatic representations
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Abinitiotreatment of electronically inelastic K+H collisions using a direct integration method for the solution of the coupledhyphen;channel scattering equations in electronically adiabatic representations
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机译：Abinitiotreatment of electronically inelastic K+H collisions using a direct integration method for the solution of the coupledhyphen;channel scattering equations in electronically adiabatic representations
We calculate the adiabatic potential energy curves and nonadiabatic firsthyphen;derivative couplings for theX,A, andCthinsp;1Sgr;+states of KH by anabinitioonehyphen;electron pseudopotential formalism. The splitting of theXandAcurves at the avoided crossing is in good agreement with experiment. Theabinitioresults are used to calculate the electronically inelastic transition probabilities and cross sections for K+H collisions at low energies byRmatrix propagation in the adiabatic representation with exponential sector transformations. Since this method has never been applied before, we made an extensive study of its convergence properties and efficiency. We found it to be a convenient, accurate, and efficient method. The cross sections are changed by about a factor of two when the potential curves are changed by a different treatment of the KH+core, but only by about 1percnt; when the assumptions about the nonadiabatic secondhyphen;derivative coupling terms are altered. Our estimate of the 42Prarr;thinsp;42Squenching cross section at 0.022 eV relative translational energy is 2ndash;4times;10minus;4a20. This increases to 8ndash;10times;10minus;4a20by 1.1 eV. The emphasis in this article is on testing and evaluating the new method for solving the scattering problem rather than on the cross sections themselves.
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