Dissociative properties of C4F6 obtained using computational chemistry

Abstract

The electronic properties of C4F6 were investigated by using computational chemistry to clarify the dissociative channels in the process plasma. The results show the mainly ionized ion is C3F3 + (CF2=C=CF+; propargyl ion) which is observed in the mass spectrum with the electron energy of 70 eV, and the intermediate molecular structure to produce C3F3 + ion is methyl allene ion (CF2=C=CF–CF3 +). The molecular ion C4F6 + is also mainly produced in the ionization threshold region. For the excited states, the calculated results suggest that CF2CFCF + CF2 dissociation takes place in the energy region higher than 7.0 eV and C2F3 + C2F3 dissociation takes place in the energy region higher than 8.0 eV. In the electron attachment process, the vertical electron attachment energy was calculated as 1.1 eV and the nonadiabatic negative ion energy was −0.2 eV lower than the energy of neutral C4F6.