Elastic scattering of low-energy electrons by CH3CN and CH3NC molecules

摘要

Rotationally-summed elastic cross sections for electrons collisions with the isomers acetonitrile and methyl isocyanide are reported. Theoretical differential and integral cross sections are calculated using the UK molecular R-matrix codes in the energy range from 1 eV to 10 eV. The dynamic interaction is represented within a static-exchange plus polarization model based on the use of an extensive orbital sets. Both molecule have a large permanent dipole moment and a Born closure procedure is used to get more reliable cross sections. These molecules show low-energy, pi* resonances at 2.4 and 2.7 eV for CH3CN and CH3NC, respectively; and very broad sigma* ones at about 6 eV. Our results suggest that electron collisions with CH3CN / CH3NC show similar properties to those found for electron collisions with HCN / HNC.