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Accessibility information
Author(s):   Pei, K.; Li, H.Y.
Title:   Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4n (n=1,2,3,4)
Journal:   J. Chem. Phys.
Volume:   121
Page(s):   6738 - 6742
Year:   2004
Reference type:   Journal article
Squib:   2004PEI/LI6738-6742

Reaction:   SiH4 + ·ClHCl + SiH3
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   2.41x10-10 [cm3/molecule s] (T/298 K)2.04 e-926 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   PES of the reaction was studied at the QCISD(T)/6-311+G(d,p)//MP2/6-311+G(d) level. Rate constants were calculated using variational transition state theory with small curvature tunneling correction.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 6.12E-11
300 1.68E-10
400 3.32E-10
500 5.54E-10
600 8.34E-10
700 1.17E-9
800 1.57E-9
900 2.03E-9
1000 2.55E-9
1100 3.13E-9
1200 3.76E-9
1300 4.46E-9
1400 5.22E-9
1500 6.05E-9
1600 6.93E-9
1700 7.87E-9
1800 8.88E-9
1900 9.95E-9
2000 1.11E-8