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Accessibility information
Author(s):   Walch, S.P.; Dateo, C.E.
Title:   Reactions of SiCl2 and SiHCl with H and Cl Atoms
Journal:   J. Phys. Chem. A
Volume:   106
Page(s):   2931 - 2934
Year:   2002
Reference type:   Journal article
Squib:   2002WAL/DAT2931-2934

Reaction:   SiH2ClHCl + SiH
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   1.87x1014 [s-1] e-257358 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Rate expressions based on ab initio transition states. Used Truhlar? Polyrate program to calculate rate expressions using TST for reactions with barriers and Gorin model for barrierless reactions. Geometries/Frequencies at CASSCF/cc-pVDZ. Single point energies at CCSD(T)/aug-cc-pVTZ extrapolated to CBS limit using up to MP2/aug-cc-pVQZ.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 2.90E-31
400 4.62E-20
500 2.43E-13
600 7.37E-9
700 1.17E-5
800 2.94E-3
900 2.17E-1
1000 6.75E0
1100 1.13E2
1200 1.17E3
1300 8.54E3
1400 4.68E4
1500 2.04E5
1600 7.42E5
1700 2.31E6
1800 6.36E6
1900 1.57E7
2000 3.55E7