Electron impact total ionization cross section for C4 and C5 isomeric alcohols

Abstract

Electron scattering total ionization cross sections are reported for butanol and pentanol isomers. These data have relevance in modelling spark ignition and combustion of species that constitute important third generation bio fuels. The total inelastic cross sections are calculated using spherical complex optical potential formalism, and complex scattering potential-ionization contribution method is employed to extract ionization cross section from inelastic cross section for incident energies ranging from ionization threshold to 5000 eV. Group additivity rule is modified using newly introduced electrostatic potential surface method to identify individual scattering centres that contribute to the cross section of the target molecule as a whole. Isomeric effect has been studied for the set of target species and has been found to have a small, but considerable impact on cross sections. Reasonable agreement with available experimental results has been obtained for butanol. The cross sections for pentanol isomers have been reported here for the first time.