Ab initio calculations of the dissociative attachment resonance energies for an octafluorocyclopentene molecule with comparisons to electron attachment mass spectrometric measurements

Abstract

Dissociative electron attachment to an octafluorocyclopentene (c-C5F8) molecule has been investigated by means of ab initio molecular orbital calculations. Because of the antibonding character of the virtual valence orbitals, the temporary anions dissociate, producing neutral and negative radical fragments in reactive plasma. In order to identify the valence of virtual orbitals associated with the dissociative electron attachment in the calculation with the diffuse basis set, we examined the spatial distribution and antibonding characteristics of the virtual molecular orbitals. This theoretical approach reproduced experimental resonance energies of the dissociative electron attachment, which display rich resonance energy spectra as observed by electron attachment mass spectrometry.