Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2013
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:   H2 + SiClHCl + SiH
Reaction order:   2
Temperature:   300 - 2000 K
Rate expression:   3.15x10-11 [cm3/molecule s] e-130834 [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) [cm3/molecule s]
300 5.23E-34
400 2.59E-28
500 6.77E-25
600 1.28E-22
700 5.44E-21
800 9.03E-20
900 8.04E-19
1000 4.62E-18
1100 1.93E-17
1200 6.36E-17
1300 1.74E-16
1400 4.14E-16
1500 8.76E-16
1600 1.69E-15
1700 3.01E-15
1800 5.03E-15
1900 7.97E-15
2000 1.21E-14