Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416952 | Journal of Molecular Structure: THEOCHEM | 2010 | 7 Pages |
Abstract
Quasi-classical trajectory calculations are carried out for the O(3P) + HCl and its isotopic reactions on the benchmark potential energy surfaces for both 3Aâ²â² and 3Aâ² electronic states. The results indicate that the reaction probability calculated on the 3Aâ² PES is much smaller than that on the 3Aâ²â² PES. The product rotational polarization calculated on the 3Aâ² PES is stronger than that on the 3Aâ²â² PES, implies that the effect of the van der Waals minima has significant influence on the product rotational polarization. There are notable variations in product rotational polarization on the 3Aâ²â² PES when the H atom is substituted by the D atom, and the discrepancy can be attributed to the indirect reactive mechanism and the mass factor of these two reactions.
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Authors
Tong Zhu, Guodong Hu, Qinggang Zhang,