The mechanism of the self-reaction of HCO radicals is investigated by using high-level quantum-chemical methods including M05-2X, CCSD, CCSD(T) and CRCC(2,3). Next, the rate coefficients for several product channels as a function of pressure and temperature are computed by employing statistical rate theories. Four important product channels are predicted to be CO + CO + H2, HCOH + OH, cis-(HCO)2 and trans-(CHO)2. It is found that the bimolecular rate coefficients for the formation of cis-(HCO)2 and trans-(CHO)2 are strongly pressure-dependent. The rate coefficients for the product channels CO + CO + H2 and HCOH + OH are predicted to be slightly pressure-dependent. At lower pressures and higher temperatures, the products CO + CO + H2 and HCOH + OH are dominant, while at higher pressures and lower temperatures, cis-(HCO)2 and trans-(CHO)2 formation becomes important.
Saheb,V. and Nazari,A. (2019). Products of the Self-Reaction of HCO Radicals: Theoretical Kinetics Studies. Physical Chemistry Research, 7(1), 81-94. doi: 10.22036/pcr.2018.149431.1540
MLA
Saheb,V. , and Nazari,A. . "Products of the Self-Reaction of HCO Radicals: Theoretical Kinetics Studies", Physical Chemistry Research, 7, 1, 2019, 81-94. doi: 10.22036/pcr.2018.149431.1540
HARVARD
Saheb V., Nazari A. (2019). 'Products of the Self-Reaction of HCO Radicals: Theoretical Kinetics Studies', Physical Chemistry Research, 7(1), pp. 81-94. doi: 10.22036/pcr.2018.149431.1540
CHICAGO
V. Saheb and A. Nazari, "Products of the Self-Reaction of HCO Radicals: Theoretical Kinetics Studies," Physical Chemistry Research, 7 1 (2019): 81-94, doi: 10.22036/pcr.2018.149431.1540
VANCOUVER
Saheb V., Nazari A. Products of the Self-Reaction of HCO Radicals: Theoretical Kinetics Studies. PCR, 2019; 7(1): 81-94. doi: 10.22036/pcr.2018.149431.1540
