ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A quantum calculation has been performed using the centrifugal-sudden distorted-wave (CSDW) method for the three-dimensional Cl+DCl→ClD+Cl reaction. Three potential energy surfaces have been employed: two extended London–Eyring–Polanyi–Sato surfaces [denoted Bondi–Connor–Manz–Römelt (BCMR) and Persky–Kornweitz 3 (PK3)] and a scaled and fitted ab initio one (denoted sf-POLCI). Quantities calculated include: cumulative reaction probabilities, integral cross sections, rotational product distributions, and rate coefficients. Differential cross reactions are also reported for the PK3 surface, which are compared with the results from a simple semiclassical optical model (close agreement is found). We also compare the Cl+DCl results with earlier CSDW calculations for Cl+HCl→ClH+Cl. The rotational distributions are strongly perturbed by isotope substitution and are sensitive to variations in the potential surface. In contrast, the H and D rate coefficients for all three surfaces agree with experimental values, except for Cl+DCl on PK3.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459624
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