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Article Dans Une Revue The Journal of Chemical Physics Année : 2024

Hydrogen - iodine scattering: II. Rovibronic analysis and collisional dynamics

Résumé

Our recently published [J. Chem. Phys. 159, 244119 (2023)] spin-orbit coupled diabatic potential energy model for HI is used in a thorough analysis of bound and quasi-bound states as well as elastic and inelastic processes in H-I collisions. The potential energy model, designed explicitly for studying scattering, accurately describes the various couplings in the system, which lead to complex dynamics. Ro-vibronic bound and quasi-bound states related to the adiabatic electronic ground state and an excited electronic state are analyzed. Calculations using the full 104 x 104 diabatic matrix model or a single adiabatic state are compared in order to investigate approximations in the latter. Elastic and inelastic scattering cross sections as well as thermal rates between the ground and first excited fine structure levels of iodine are computed for collision energies up to 12500 cm-1. Resonances related to the quasi-bound states are analyzed in terms of their energy, width, lifetime and decay probabilities. The effect of different resonances on the thermal rates is discussed. Resonances between 30000 and 40000 cm-1 are also studied for selected values of the total angular momentum, in particular their decay probabilities into different final states of iodine and hence their potential effect on branching ratios in photodissociation of HI.
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hal-04604258 , version 1 (02-07-2024)

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Nicole Weike, Wolfgang Eisfeld, Kevin Dunseath, Alexandra Viel. Hydrogen - iodine scattering: II. Rovibronic analysis and collisional dynamics. The Journal of Chemical Physics, 2024, 161 (1), pp.014302-1-18. ⟨10.1063/5.0219156⟩. ⟨hal-04604258⟩
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