We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
A quasi-classical trajectory (QCT) study of the H + OF reaction stereodynamics.
- Authors
Zhao, Dan; Zhang, Tian Yu; Chu, Tian Shu
- Abstract
Based on the global three-dimensional adiabatic potential surface of the 13A′ excited electronic state (J. Chem. Phys. 2005, 123, 114310) of the OHF system, we investigated the H + OF → OH + F/HF + O reaction stereodynamics by using the quasi-classical trajectory (QCT) method. The four polarization-dependent differential cross sections (PDDCSs) and the three angular distributions P(θr), P(<SPAN>[IMG]</SPAN>), P(θr, <SPAN>[IMG]</SPAN>) were calculated at a low collision energy of 0.48 eV for both product channels. The results indicated that the products are backward-scattering on the triplet state, and the product rotational angular momenta are aligned or oriented. Moreover, there is a remarkable difference between the polarization behaviors of the two product channels. Product orientation exhibited by the OH + F channel is found to be absent in the HF + O channel at this collision energy albeit the latter shows stronger alignment along the direction perpendicular to the reagent relative velocity k than OH + F.
- Subjects
CHEMICAL reagents; BACKSCATTERING; POTENTIAL energy surfaces; MOLECULAR beams; OPTICAL polarization; QUANTUM theory; FOURIER series
- Publication
Canadian Journal of Chemistry, 2010, Vol 88, Issue 9, p893
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/V10-063