Software
Sudden Vector
Projection Model (V1.0)
11/11/2014
The Sudden Vector Projection (SVP) model[1-4] is designed to predict mode specificity and product energy disposal in chemical reactions. It is based on the premise that the collision time is often much shorter than the time needed for complete intramolecular vibrational energy redistribution (IVR) in the reactants. In this sudden limit, it further attributes the ability of a reactant mode to promote the reaction to the projection of the corresponding normal mode vector onto the reaction coordinate vector at the transition state. It can be considered as a generalization of Polanyi’s Rules, but is amenable to polyatomic reactions. It has been applied to many gas phase and gas surface reactions with general success.[5]
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1. Jiang, B. and H. Guo, Relative efficacy of vibrational vs.
translational excitation in promoting atom-diatom reactivity: Rigorous
examination of Polanyi's rules and proposition of sudden vector projection
(SVP) model. J. Chem. Phys., 2013. 138:
p. 234104.
2. Jiang, B. and H. Guo, Control of mode/bond selectivity and product
energy disposal by the transition state: The X + H2O (X=H, F, O(3P),
and Cl) reactions. J. Am. Chem. Soc., 2013. 135: p. 15251-15256.
3. Jiang, B., J. Li, and H. Guo, Effects of reactant rotational excitation on
reactivity: Perspectives from the sudden limit. J. Chem. Phys., 2014. 140: p. 034112.
4. Li, J. and H. Guo, Mode specificity in unimolecular reactions,
insights from the sudden vector projection model. J. Phys. Chem. A, 2014. 118: p. 2419–2425.
5. Guo, H. and B. Jiang, The sudden vector projection model: Mode
specificity and bond selectivity made easy. Acc. Chem. Res., 2014. in press (DOI: 10.1021/ar500350f).