Electron impact elastic and excitation cross-sections of the isomers of C4F6 molecule for plasma modeling

Abstract

We report the calculations of elastic (along with its symmetry components) and electronic excitation cross sections by electron impact of the three isomers of C4F6, namely, hexafluoro-1,3-butadiene (1,3-C4F6), hexafluoro-2-butyne (2-C4F6), and hexafluorocyclobutene (c-C4F6) belonging to the point groups C2, D3d, and C2v, respectively, using the R-matrix approach. The electron energy range is from 0.01 eV to 12 eV. We have employed the cc-pVTZ basis set for C and F atoms to generate self-consistent field molecular orbitals to construct the target states for all the isomers included in our calculations. All the target states are constructed by including correlation effects in a configuration interaction (CI) approach. The target properties such as vertical excitation energies and dipole moment of all the isomers are in reasonable agreement with the literature values. Differences in the cross sections of these isomers are strongly influenced by the effect of correlation and polarization effects and their geometrical extent. We have included the ground state and many excited states of each isomer in the trial wave function of the entire scattering system. The resulting elastic cross sections are compared with the available experimental results. The agreement is reasonably good for energies above 5 eV. The shape resonances detected at 2.57, 2.95, and 3.20 eV for c-C4F6, 1,3-C4F6, and 2-C4F6 isomers are associated with the negative anion formation of C3F3- as observed in the mass spectrometry experiments. We have also performed 1-state CI calculation for all the isomers that include only the correlated ground state. The position of resonances shifts to lower energies as the number of target states is increased compared to 1-state calculation for all the isomers. The elastic cross section for 2-C4F6 isomer is larger than the other isomers because of its larger spatial extent. The present cross section data are important for plasma simulation and modeling, especially related to fluorocarbon plasma.