Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


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

More...


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):   Su, H.F.; Kaiser, R.I.; Chang, A.HH.
Title:   A theoretical study for the reaction of vinyl cyanide C2H3CN(X1A') with the ground state carbon atom C(3P) in cold molecular clouds
Journal:   J. Chem. Phys.
Volume:   122
Page(s):  
Year:   2005
Reference type:   Journal article
Squib:   2005SU/KAI74320

Reaction:   CH2CHCN + C → Products
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Reaction paths are computed at the B3LYP/6-311G(d,p) level of theory and the potential energy surface characterized by tracking the pathways of the five collision complexes found to be important. Calculated rate constants of approximately 40 reactions are given at specific collision energies. Discussion is in the context of the reactivity at temperatures relevant to interstellar clouds, as low as 10 K.

View full bibliographic record.