Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
114 (2001), S. 7013-7017
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The semirigid vibrating rotor target (SVRT) model is applied to study the branching reaction H+HOD→H2+OD, HD+OH on the Schatz–Elgersma potential energy surface. Using the SVRT model, the time-dependent wave packet calculation is carried out in four-mathematical dimensions with the two additional internal coordinates fixed at/near transition state geometries. The reaction probabilities for producing two product branches are calculated from two separate dynamics calculations. Comparison with results from the six-dimensional dynamics calculation shows that the SVRT reaction probabilities and cross sections for both branching products are accurate within a wide range of collision energy. This shows that the SVRT model is capable of giving quantitatively accurate dynamics information for polyatomic reactions. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1359447
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