Classical trajectory study of the reaction between H and HCO.
The thermal reaction between H and HCO was studied by classical trajectory calculations on an ab initio potential. The formation of H2+CO, the exchange of hydrogen atoms, and nonreactive encounters, proceeding either via direct or via complex-forming pathways, were separated. The reaction H+HCO-->H2+CO, with direct and complex-forming components, was found to have a low-pressure rate coefficient of 2.0(+/-0.15)x10(-10) cm3 molecule(-1) s(-1), being nearly independent of temperature between 200 and 1000 K. This value is in agreement with the recent experimental value of 1.83(+/-0.4)x10(-10) cm3 molecule(-1) s(-1). Thermal lifetime distributions of H2CO* complexes formed in the reaction are only weakly temperature dependent due to a compensation of energy and angular momentum effects.
Troe
Jürgen
J
Institute of Physical Chemistry, University of Göttingen, Tammannstrasse 6, D-37077 Göttingen, Germany. shoff@gwdg.de
Ushakov
Vladimir
V