605 K
9 pp.
 
View Document 
  
TitleComparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections
Author(s)Koeppl, G. W.; Karplus, Martin
Publication DateOctober 1970
Report NumberHUX--3780-29
Unique IdentifierACC0480
Other NumbersOSTI ID: 4101221
Research OrgDepartment of Chemistry, Harvard University, Cambridge, Massachusetts
Sponsoring OrgU.S. Atomic Energy Commission (AEC)
SubjectN32000* -- Physics (General); Cross Sections/Comparison of 3D Classical Trajectory And Transition-State, for Atomic and Molecular Reactions; Physical Chemistry
Related Web PagesMartin Karplus and Computer Modeling for Chemical Systems
AbstractAlthough there is excellent agreement for a system such as H+H{sub 2} --> H{sub 2}+H, in which both the potential and the particle masses are symmetric, significant deviations occur for more asymmetric reactions. A detailed analysis show that the calculated differences are from the violation of two assumptions of transition-state theory.
605 K
9 pp.
 
View Document 
  


Some links on this page may take you to non-federal websites. Their policies may differ from this site.