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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, Huixian et al.

Physical chemistry chemical physics. Volume 18:Issue 45 (2016); pp 31064-31071 -- Royal Society of Chemistry

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  • Title:
    Calculations of the active mode and energetic barrier to electron attachment to CF3 and comparison with kinetic modeling of experimental results
  • Author: Han, Huixian;
    Alday, Benjamin;
    Shuman, Nicholas S.;
    Wiens, Justin P.;
    Troe, Jürgen;
    Viggiano, Albert A.;
    Guo, Hua
  • Found In: Physical chemistry chemical physics. Volume 18:Issue 45 (2016); pp 31064-31071
  • Journal Title: Physical chemistry chemical physics
  • Subjects: Chemistry, Physical and theoretical--Periodicals; Dewey: 541.3
  • Rights: legaldeposit
  • Publication Details: Royal Society of Chemistry
  • Abstract: Abstract :

    Six-dimensional potential energy surfaces of both CF3and CF3 − were developed by fitting ∼3000 ab initio points using the permutation invariant polynomial-neural network (PIP-NN) approach.

    Abstract :

    To provide a deeper understanding of the kinetics of electron attachment to CF3, the six-dimensional potential energy surfaces of both CF3and CF3 − were developed by fitting ∼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 CF3and 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 CF3in C 3vsymmetry. The lowest energy crossing point is located at R CF= 1.306 Å and θ FCF= 113.6° with the energy of 0.051 eV above the minimum of the CF3electronic 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.


  • Identifier: System Number: LDEAvdc_100039663038.0x000001; Journal ISSN: 1463-9076; 10.1039/c6cp05867a
  • Publication Date: 2016
  • Physical Description: Electronic
  • Shelfmark(s): ELD Digital store

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