A theoretical analysis of the reaction between vinyl and acetylene: Quantum chemistry and solution of the master equation

Journal of Physical Chemistry A

Volumn 104, Issue 32, 2000, Pages 7525-7536

  Miller, James A ^a   Klippenstein, Stephen J ^b   Robertson, Struan H ^c  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b CASE WESTERN RESERVE UNIVERSITY   (United States)

^c Molecular Simulations   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENE; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; PRESSURE EFFECTS; QUANTUM THEORY; REACTION KINETICS; THERMAL EFFECTS; VINYL RESINS;

MASTER EQUATION; MICROCANONICAL RATE COEFFICIENT; NONEXPONENTIAL DECAY; QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 0034238134     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000687+     Document Type: Article

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