Quantum-chemical simulation of the gas-phase molecular, thermodynamic, and kinetic parameters of CF, CF2, and CF3 radicals and CF4, C2F2, C2F4, and C2F6 molecules
- Authors: Baranovskii V.I.1, Skorobogatov G.A.1
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Affiliations:
- St. Petersburg State University
- Issue: Vol 86, No 2 (2016)
- Pages: 241-250
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/213662
- DOI: https://doi.org/10.1134/S1070363216020067
- ID: 213662
Cite item
Abstract
Enthalpy of formation of gaseous CF, CF2, CF3, CF4, C2F2, and C2F4 molecules in the ground state have been simulated via the ab initio method in the CCSD(T) approximation with extrapolation to full basis and correlation energy. Equilibrium geometry, frequency of normal vibrations, and other parameters of these molecules have been determined; their thermodynamic functions at 0–2000 K were calculated from these data. Constants of the C2F6←→ 2CF3, C2F2←→ 2CF, C2F4←→ 2CF2, CF4←→ CF3 + F, CF4←→ CF2 + F2, and CF3←→ CF2 + F equilibriums have been calculated, and the data on the rate constants in the high-pressure limit have been obtained.
About the authors
V. I. Baranovskii
St. Petersburg State University
Author for correspondence.
Email: v.baranovskiy@spbu.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034
G. A. Skorobogatov
St. Petersburg State University
Email: v.baranovskiy@spbu.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034