Issue 45, 2022

Fragmentation dynamics of CH3Clq+ (q = 2,3): theory and experiment

Abstract

A combined theoretical and experimental study of the dissociation of the di- and trication of the CH3Cl molecule has been performed. Experimentally, these multi-charged ions were produced after interactions of a CH3Cl effusive jet with a mono-energetic beam of H+ or Ar9+ projectile ions. Theoretically, we mapped the multi-dimensional potential energy surfaces of CH3Cl2+, H2CClH2+ and CH3Cl3+ species in their electronic ground and electronically excited states using post-Hartree–Fock configuration interaction methods. In addition to the obvious bond-breaking ionic fragments (i.e. H+ + CH2Cl+, H+ + CH2Cl2+ and CH3+ + Cl+), the formation of H2+ (+CHCl+ or CHCl2+), H3+ (+CCl+) and HCl+ (+CH2+) was observed upon bond rearrangement after ion impact of CH3Cl. The interaction strength of the incident projectiles is found to affect the relative yields on the observed dissociation channels, however, it has no effect on the kinetic energy releases of the fragmentation pathways. For the observed dissociation channels, plausible formation mechanisms were proposed. These reaction pathways take place on the ground and/or electronic excited potential energy surfaces of the doubly and triply charged CH3Cl ions, where spin–orbit and vibronic couplings are in action. Moreover, this work suggests that the mechanisms undertaken may depend on the multiply charged ion preparation by valence or inner-shell single photon photoionization, fast ion beam impact or ultrafast intense laser ionization.

Graphical abstract: Fragmentation dynamics of CH3Clq+ (q = 2,3): theory and experiment

Article information

Article type
Paper
Submitted
15 May 2022
Accepted
10 Oct 2022
First published
12 Oct 2022

Phys. Chem. Chem. Phys., 2022,24, 27619-27630

Fragmentation dynamics of CH3Clq+ (q = 2,3): theory and experiment

P. Bhatt, K. R. Maiyelvaganan, M. Prakash, J. Palaudoux, C. P. Safvan and M. Hochlaf, Phys. Chem. Chem. Phys., 2022, 24, 27619 DOI: 10.1039/D2CP02194C

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