화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.47, 17139-17144, 1995
Theoretical-Study of the O(D-1)+hcl Reaction on a Model Potential
A new model potential fitted to the limited ab initio information available for the O(D-1) + HCl((1) Sigma(+)) reaction is proposed. On this potential, dynamical properties have been calculated and compared with recent results of crossed beam and photochemical measurements. They agree with the experiment better than those calculated on a previously proposed surface (fitted to an extended set of ab initio points) except for the location of the maximum of the product vibrational distribution. The discrepancy is rationalized in terms of the shape of the intermediate complex well.