Abstract
The ClF molecule belongs to an interhalogen family and is important in laser physics and condensed phase molecular dynamics. The elastic and excitation scattering cross sections are obtained in a fixed nuclei approximation using the UKRmol+ codes based on R-matrix formalism. The scattering calculations were performed in the static-exchange (SE), static-exchange-plus-polarisation (SEP), and close-coupling (CC) models. Three CC models with different target states were employed, namely, the 1-state, 5-states, and 12-states. In the CC model, the target states were represented by configuration interaction (CI) wavefunctions. A good agreement of dipole and quadrupole moments of the ground state was obtained with the experimental values, which indicates a good representation of the target modelling. The study predicted the existence of a shape resonance in the SE, SEP, and 5-states CC models. This resonance vanished in the 12-states CC model. The excitation cross sections from ground to the lowest two excited states were also reported. The elastic differential and momentum transfer cross sections were obtained in the 12-states CC models. The contribution of long-range interactions to elastic scattering was included via Born closure approach. The quantities like collision frequencies and rate coefficients were also presented over a wide range of electron temperatures. The ionization cross sections were computed using the binary-encounter-Bethe (BEB) model. The results were reported in C2v point group representation.
Highlights
Chlorine monofluoride (ClF) is the first of six diatomic interhalogens
The cross sections for electron interactions with ClF were reported using the R-matrix method. These cross sections were computed in different models like SE, SEP, and CC models to understand the effect of correlation and polarisation on scattering and resonance formation
One shape resonance was detected in 2 A1 scattering symmetry in SE, SEP, 1-state, and 6-states models
Summary
Chlorine monofluoride (ClF) is the first (lightest) of six diatomic interhalogens. The isolated molecules of ClF in rare-gas matrices provide an opportunity to study molecular dynamics and chemistry in condensed phases both experimentally and theoretically. The spectroscopic studies of ClF in cryogenic solutions are useful in molecular dynamics [10]. Li et al employed configuration interactions and coupled-cluster methods in theory structure calculations [16]. Both these works are considered to be very accurate. The R-matrix method studies are available only for the electron attachment process to the interhalogen compounds [26]. These calculations revealed that the ClF− electronic state is bound for R = 3.05a0, while for other values of internuclear distance the electronic state of this anion is a resonant state.
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