Abstract
The HCO and COH formyl radical species were studied by the coupled cluster electron correlation technique and using the augmented correlation consistent polarized core-valence basis sets of quadruple-ζ quality. The complete basis set limits for the equilibrium geometry and spectroscopic parameters of HCO were estimated: Re(CH) = 1.117 A; Re(CO) = 1.174 A; αe(HCO) = 124.6°. The COH isomerization energy is equal to 176 kJ/mol. The energy of the COH → HCO transition state is equal to 107 kJ/mol. The heat of formation was found using the basis set of cc-pcv5z quality: ΔfH°(298.15) = 42.3 for HCO and 218.1 kJ/mol for COH. The thermochemistry of HCO and COH was studied beyond the rigid rotor harmonic oscillator approach. The results were compared with available experimental data and results of previous calculations.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
