Calculations of the active mode and energetic barrier to electron attachment to CF3 and comparison with kinetic modeling of experimental results
2016 | journal article. A publication with affiliation to the University of Göttingen.
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Calculations of the active mode and energetic barrier to electron attachment to CF3 and comparison with kinetic modeling of experimental results
Han, H.; Alday, B.; Shuman, N. S.; Wiens, J. P.; Troe, J.; Viggianob, A. A. & Guo, H. (2016)
Physical Chemistry Chemical Physics, 18(45) pp. 31064-31071. DOI: https://doi.org/10.1039/c6cp05867a
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- Authors
- Han, Huixian; Alday, Benjamin; Shuman, Nicholas S.; Wiens, Justin P.; Troe, Juergen; Viggianob, Albert A.; Guo, Hua
- Abstract
- To provide a deeper understanding of the kinetics of electron attachment to CF3, the six-dimensional potential energy surfaces of both CF3 and CF3- were developed by fitting similar to 3000 ab initio points per surface at the AE-CCSD(T)-F12a/AVTZ level using the permutation invariant polynomial-neural network (PIP-NN) approach. The fitted potential energy surfaces for CF3 and CF3- had root mean square fitting errors relative to the ab initio calculations of 1.2 and 1.8 cm(-1), respectively. The main active mode for the crossing between the two potential energy surfaces was identified as the umbrella bending mode of CF3 in C-3v symmetry. The lowest energy crossing point is located at R-CF = 1.306 angstrom and theta(FCF) = 113.6 degrees with the energy of 0.051 eV above the minimum of the CF3 electronic surface. This value is only slightly larger than the experimental data 0.026 +/- 0.01 eV determined by kinetic modeling of electron attachment to CF3. The small discrepancy between the theoretical and experimentally measured values is analyzed.
- Issue Date
- 2016
- Status
- published
- Publisher
- Royal Soc Chemistry
- Journal
- Physical Chemistry Chemical Physics
- ISSN
- 1463-9084; 1463-9076