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 and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Zhang, Z.; Liu, J.; Li, Z.; Liu, J.; Sun, C.
Title:   Theoretical Study on the Mechanism of the CH + CH3OH Reaction
Journal:   J. Phys. Chem. A:
Volume:   106
Page(s):   3814 - 3818
Year:   2002
Reference type:   Journal article
Squib:   2002ZHA/LIU3814-3818

Reaction:   CH3OH + ·CH → Products
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No gas phase rate data are reported. The mechanism of the reaction was investigated theoretically potential energy surface (PES) calculation at the B3LYP/6-311G(d,p) and CCSD(T)/6-311+G(d,p) (single-point) levels. Energies ans structures are reported, but molecular properties such as frequencies are not reported. The mechanism is discussed.

View full bibliographic record.