Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH → CH3S + H2O as an example

Journal of Computational Chemistry

Volumn 24, Issue 6, 2003, Pages 701-706

  Masgrau, Laura ^a   González Lafont, Àngels ^a   Lluch, José M ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

Hindered rotor; Internal rotation modes; Rate constant calculations; Total torsion contribution; Vibrational partition functions

Indexed keywords

GAS DYNAMICS; HARMONIC ANALYSIS; OSCILLATORS (MECHANICAL); RATE CONSTANTS;

INTERNAL ROTATION MODES;

MOLECULAR DYNAMICS;

EID: 0345382610     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10191     Document Type: Article

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