Theoretical study of the low-energy electron-collision cross sections of isomers HOOCl, HOClO and HClOO in gas phase

Abstract

Abstract Cross sections for the elastic electron scattering by HOOCl, HOClO and HClOO isomers are calculated using the R-matrix method. A systematic study considering basis set, polarisation and the Born closure technique is performed. Low-energy resonances are found for both HOOCl and HOClO, near 1.7 and 1.2 eV respectively, but not for HClOO. The lowest-energy resonance for HClOO is observed at 4.5 eV. Basis sets and polarisation effects on the differential cross sections are found to be important for scattering energies below 5 eV for HOOCl and HOClO due to the presence of these resonances. The dependence of the molecular dipole moment on target basis set used affects the integral cross sections (ICS) results. The ICS for HOClO is larger than other two isomers due to its larger dipole moment, around 3.2 D, while the ICS for HOOCl and HClOO have similar magnitude as both their dipole moments are near 1.9 D. Estimated dissociative electron attachment (DEA) cross sections suggest that HOOCl and HOClO will undergo DEA with low-energy electrons but that HClOO requires higher-energy electrons to undergo DEA.