Ab Initio direct classical trajectory investigation on the S N2 reaction of F - with NH 2F: Nonstatistical central barrier recrossing dynamics

Journal of Computational Chemistry

Volumn 33, Issue 4, 2012, Pages 401-405

  Yu, Feng ^a  

^a XI'AN TECHNOLOGICAL UNIVERSITY   (China)

Author keywords

ab initio direct classical trajectory; central barrier recrossing; F ; NH 2F; S N2 reaction

Indexed keywords

AB INITIO; CENTRAL BARRIER RECROSSING; CLASSICAL TRAJECTORIES; DYNAMIC BEHAVIORS; DYNAMIC REACTIONS; INTERMOLECULAR MODES; NUCLEOPHILIC SUBSTITUTIONS; RICE-RAMSPERGER-KASSEL-MARCUS; S N2 REACTION; STATISTICAL THEORY; TRAJECTORY CALCULATIONS; TRANSITION STATE THEORIES;

CALCULATIONS; ENERGY TRANSFER; QUANTUM CHEMISTRY; RESIN TRANSFER MOLDING; TRAJECTORIES;

REACTION KINETICS;

EID: 84855659015     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21979     Document Type: Article

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