Asymmetry parameter (β₂) as a tracer of bond dissociation for CH₃F

We investigate the effect of the dissociation of the C-F bond on the photoionization asymmetry parameter (β₂) of CH₃F. We aim to determine whether such a parameter can be used as a fingerprint of bond breaking. We engage the cc-pVTZ basis [1] for the construction of molecular orbitals (MOs) for CH₃F⁺ for a set of C-F bond lengths (R_C−F ). A set of extra target orbitals (3 for a′, 1 for a′′ ) has been incorporated to model the static-exchange and polarization potential for the e-CH₃F⁺ system. We make use of a hybrid (GTO+BTO) orbital approach [2] for generating the continuum orbital representing the photoelectron. The calculations are carried out using the UKRmol+ scattering suite [3]. We observe change in β₂ with the C-F bond length as well as signs of dissociation along the C-F bond in the asymmetry parameter.