Kinetics Database Resources
Rate Our Products and Services
Other Databases
NIST Standard Reference Data Program
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
Administrative Links
 |
Home ©NIST, 2013 Accessibility information |
Title: On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol
Journal: J. Chem. Phys.
Volume: 120
Page(s): 186 - 198
Year: 2004
Comments: No reaction rate data are reported.
Reference type: Journal article
Squib: 2004RUD/MUR186-198
Reaction:
CH3OH + Cl → (·)CH2OH + HCl
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Other theoretical
Comments:
The dynamics of the title reaction was studied by calculation of quasi-classical trajectories, with computation of potential energies and gradients only at the geometries through which the trajectories pass. The majority of potential energy calculations performed at the HF/6-31G level of theory and a minority are computed at the MP2/6-311G(d,p) level. Energy disposal and reaction probabilities are discussed.
View full bibliographic record.