CH3NHNH2 + OH Reaction: mechanism and dynamics studies

Journal of Computational Chemistry

Volumn 30, Issue 14, 2009, Pages 2194-2204

  Liu, Hong Xia ^a   Ying, Wang ^a   Lei, Yang ^a   Liu, Jing Yao ^a   Hong, Gao ^a   Li, ZE Sheng ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Density functional theory; Direct dynamics; Rate constant; Variational transition state theory

Indexed keywords

ARRHENIUS EXPRESSIONS; BASIS SET SUPERPOSITION ERRORS; BOLTZMANN DISTRIBUTION; CANONICAL VARIATIONAL TRANSITION-STATE THEORIES; CBS-QB3; DIRECT DYNAMICS; HYDROGEN-ABSTRACTION; HYDROGEN-BONDED COMPLEXES; LOW TEMPERATURES; MULTICHANNEL REACTIONS; NEGATIVE TEMPERATURES; OH RADICAL; OH REACTION; OVERALL RATE; PRIMARY PATHWAY; REACTION MECHANISM; REACTION PATHS; SIMILAR CASE; SMALL-CURVATURE TUNNELING; STABLE CONFORMERS; TEMPERATURE INCREASE; TEMPERATURE RANGE; THREE-TERM; VARIATIONAL TRANSITION-STATE THEORY; WEIGHT FACTOR;

ABSTRACTING; BOLTZMANN EQUATION; DENSITY FUNCTIONAL THEORY; DISTRIBUTION FUNCTIONS; DYNAMICS; ELECTRONIC STRUCTURE; FREE RADICALS; HYDROGEN; HYDROGEN BONDS; LASERS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS;

RATE CONSTANTS;

HYDROXYL RADICAL; METHYLHYDRAZINE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; QUANTUM THEORY; TEMPERATURE;

COMPUTER SIMULATION; HYDROGEN BONDING; HYDROXYL RADICAL; MODELS, CHEMICAL; MONOMETHYLHYDRAZINE; QUANTUM THEORY; TEMPERATURE;

EID: 70349449448     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21228     Document Type: Article

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