Abstract
Abstract We present an ab initio direct dynamics study of thermal rate constants of the hydrogen abstraction reaction of C 2 H 3 + HCHO → C 2 H 4 + CHO. The MP2/cc-pVDZ method is employed to optimize the geometries of stationary points as well as the points on the minimum energy path (MEP). The energies of all the points were further refined at the QCISD(T)/cc-pVTZ level of theory. The rate constants were evaluated using canonical variational transition state theory (CVT) and canonical variational transition state theory with small-curvature tunneling contributions (CVT/SCT) in the temperature range of 300–2500 K. The calculated results show that the rate constants have positive temperature dependence in the calculated temperature range. The calculated rate constants at the QCISD(T)/cc-pVTZ//MP2/cc-pVDZ level of theory are in good agreement with available literature data.
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.
