Halogenation effects on electron collisions with CF{sub 3}Cl, CF{sub 2}Cl{sub 2}, and CFCl{sub 3}
- Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-990 Curitiba, Paraná (Brazil)
- Departamento Acadêmico de Física-PG, Universidade Tecnológica Federal do Paraná, Câmpus Ponta Grossa, 84016-210 Ponta Grossa, Paraná (Brazil)
We report differential and integral elastic cross sections for low-energy electron collisions with CF{sub 3}Cl, CF{sub 2}Cl{sub 2}, and CFCl{sub 3} molecules for energies ranging from 0.1 eV to 30 eV. The calculations were performed using the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations. The influence of the permanent electric dipole moment on the cross sections was included using the Born closure scheme. A very good agreement between our calculations and the experimental results of Jones [J. Chem. Phys. 84, 813 (1986)], Mann and Linder [J. Phys. B 25, 1621 (1992); 25, 1633 (1992)] and Hoshino et al. [J. Chem. Phys. 138, 214305 (2013)] was found. We also compare our results with the calculations of Beyer et al. [Chem. Phys. 255, 1 (2000)] using the R-matrix method, where we find good agreement with respect to the location of the resonances, and with the calculations of Hoshino et al. using the independent atom method with screening corrected additivity rule, where we find qualitative agreement at energies above 20 eV. Additional electronic structure calculations were carried out in order to help in the interpretation of the scattering results. The stabilization the lowest σ{sup ∗} resonance due to the exchange of fluorine by chlorine atoms (halogenation effect) follows a simple linear relation with the energy of the lowest unoccupied molecular orbitals and can be considered as a signature of the halogenation effect.
- OSTI ID:
- 22657933
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 16; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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