A simple program to determine the reaction rate and thermodynamic properties of reacting system

Journal of Molecular Structure: THEOCHEM

Volumn 639, Issue 1-3, 2003, Pages 167-176

  Barreto, Patrícia R P ^a   Vilela, Alessandra F A ^b   Gargano, Ricardo ^b  

^a INSTITUTO NACIONAL DE PESQUISAS ESPACIAIS   (Brazil)

^b UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

Bimolecular abstraction; Conventional transition state theory; Direct dynamics; GAUSSIAN 98; Kinetics; Thermal rate constants; Thermodynamic properties

Indexed keywords

HYDROGEN;

ARTICLE; CHEMICAL REACTION KINETICS; GAS; MOLECULAR DYNAMICS; REACTION ANALYSIS; STATISTICAL ANALYSIS; STATISTICAL MODEL; TEMPERATURE DEPENDENCE; THERMODYNAMICS;

EID: 0344739994     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.006     Document Type: Article

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