Competition between the shake-off and knockout mechanisms in the double and triple photoionization of the halothane molecule (C2HBrClF3)

A C F Santos; A F Lago; C A Lucas; G G B de Souza

doi:10.1063/5.0018248

Competition between the shake-off and knockout mechanisms in the double and triple photoionization of the halothane molecule (C₂HBrClF₃)

J Chem Phys. 2020 Aug 21;153(7):074305. doi: 10.1063/5.0018248.

Authors

A C F Santos¹, A F Lago², C A Lucas³, G G B de Souza⁴

Affiliations

¹ Instituto de Física, Universidade Federal do Rio de Janeiro (UFRJ), Ilha do Fundão, 21949-900 Rio de Janeiro, RJ, Brazil.
² Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), 09210-580 Santo André, SP, Brazil.
³ Instituto de Química, Universidade Federal Fluminense (UFF), 24020-141 Niterói, RJ, Brazil.
⁴ Instituto de Química, Universidade Federal do Rio de Janeiro (UFRJ), Ilha do Fundão, 21949-900 Rio de Janeiro, RJ, Brazil.

PMID: 32828076
DOI: 10.1063/5.0018248

Abstract

The ratios of single, double, and triple ionizations to the total photoionization of the halothane (C₂HBrClF₃) molecule have been investigated by a single-photon ionization in the energy range from 21.21 eV to 320 eV. In the valence region, the multiple ionization results can be described by a sum of contributions generated from the shake-off and the two-step one models. At low photon energies (from the threshold of triple ionization up to 100 eV), the triple photoionization dynamics of halothane can be reasonably well described by a model involving a classical electron impact double ionization of the singly ionized parent ion.