Treatment of asymptotic non-adiabatic couplings with higher order reprojection method in the diabatic representation

The problem of asymptotic non-adiabatic couplings in heavy particle collisions is treated using the reprojection method. The mixing matrix that mixes the asymptotic solutions of the coupled states to obtain appropriate boundary conditions is here derived to second order, yielding a faster convergenc...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-08, Vol.161 (5)
Main Authors: Hedvall, Patrik, Hörnquist, Johan, Yakovlev, Sergey L., Elander, Nils O., Larson, Åsa
Format: Article
Language:English
Subjects:
Adiabatic flow
Asymptotic methods
Boundary conditions
Couplings
Inelastic scattering
Particle collisions
Representations
Scattering cross sections
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Summary:The problem of asymptotic non-adiabatic couplings in heavy particle collisions is treated using the reprojection method. The mixing matrix that mixes the asymptotic solutions of the coupled states to obtain appropriate boundary conditions is here derived to second order, yielding a faster convergence of the cross section. In addition, the reprojection method is implemented in a diabatic representation and applied to inelastic scattering of Li + Na and H + H collisions and to mutual neutralization in H+ + H− collisions.
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0213714