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Author(s):   Hahn, D.K.; RaghuVeer, K.S.; Ortiz, J.V.
Title:   Computational Tests of Models for Kinetic Parameters of Unimolecular Reactions of Organophosphorus and Organosulfur Compounds
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   14143 - 14152
Year:   2011
Reference type:   Journal article
Squib:   2011HAH/RAG14143-14152

Reaction:   tert-C4H9PH2tert-C4H9 + PH2
Reaction order:   1
Temperature:   648 - 723 K
Rate expression:   8.68x1015 [s-1] e-146022 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. Rate constants were calculated for a wide range of temperatures; however, Arrhenius expression is given for a narrower temperature range, for the purpose of comparison with experimental data from the literature.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
648 1.47E4
650 1.60E4
675 4.36E4
700 1.10E5
723 2.45E5