Abstract
A quantum reactive dynamics, six-degrees-of-freedom, time-dependent wave packet method is employed to study vibrational enhancement and energy requirement on reactivity of the O((3)P) + CD4/CHD3 → OD/OH + CD3 reactions. The calculations show, for O + CD4, that all the vibrational excitations of CD4 enhance reactivity, which agrees with quasi-classical trajectory results. However, this finding contradicts the experimental observation where the bending excitation suppresses reactivity. The present study also reveals that translational energy, in general, is more effective to enhance reactivity than vibrational energy; however, at higher collision energy, vibrational energy is slightly more effective than translational energy. For O + CHD3, the stretching and bending excitations of CHD3 enhance the reaction, whereas the umbrella motion hinders reactivity. The calculated excitation functions agree well with experiments.
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.
