Abstract

Accurate quantum calculations investigating the thermal rate constant and the cumulative reaction probability of the H 2+Cl→H+HCl reaction on a new three-dimensional ab initio potential energy surface are presented. Comparing experimental and calculated results, the barrier height of the new surface is found to be too large by about 0.23 meV (0.53 kcal/mol). Almost perfect agreement with experiment is obtained for an improved potential energy surface obtained by slightly scaling the correlation energy so that the dissociation energies of HCl and H 2 are reproduced accurately. Results of accurate calculations and results obtained within the modified J-shifting approximation agree within a 10% error margin.

Full Text
Paper version not known

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 call

Disclaimer: 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.