Singh, J; Tennyson, J; Longiany, G; Korpal, S; (2024) R-matrix calculation of electron collisions with the ICl molecule. Chemical Physics , 580 , Article 112208. 10.1016/j.chemphys.2024.112208.

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Abstract

Interhalogen compounds such as iodine chloride play a crucial role in the earth's atmosphere. The R-matrix method is used to perform electron collision calculations for ICl with different scattering models. The results are presented for static exchange (SE), static exchange plus polarization (SEP) and 12-state close-coupling (CC) model up to 10 eV including virtual orbitals. A 2Σ+ bound state for ICl− is predicted from the potential energy curve. Three resonances are detected, one with 2Σ+ and two with 2Π symmetry. The variation of eigenphase sums with inclusion of polarization and correlation effects is reported. Differential cross section are calculated as a function energy and scattering angle for a 12-state CC model. ICl ionization cross sections are computed for the first time using the Binary Encounter Bethe (BEB) model. An estimate of the dissociative electron attachment cross section is reported; we predict that the dominant product is Cl+I− arising from the 2Σ+ resonance state of ICl−. The results will be useful in the studies of the Earth's atmosphere and provide input for modeling of ICl-containing plasmas.

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