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

Аннотация

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 C₂F_6←^→ 2CF₃, C₂F_2←^→ 2CF, C₂F_4←^→ 2CF₂, CF_4←^→ CF₃ + F, CF_4←^→ CF₂ + F₂, and CF_3←^→ CF₂ + F equilibriums have been calculated, and the data on the rate constants in the high-pressure limit have been obtained.