Rate coefficient and mechanism of the gas phase OH hydrogen abstraction reaction from formic acid: A quantum mechanical approach

Journal of Physical Chemistry A

Volumn 106, Issue 41, 2002, Pages 9520-9528

  Galano, Annia ^a,b   Alvarez Idaboy, J Raúl ^a   Ruiz Santoyo, Ma Esther ^a   Vivier Bunge, Annik ^b  

^a INSTITUTO MEXICANO DEL PETRÓLEO   (Mexico)

^b DEPARTAMENTO DE QUÍMICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ELECTRONIC STRUCTURE; HYDROGEN BONDS; OPTIMIZATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RATE CONSTANTS; SUBSTITUTION REACTIONS; TEMPERATURE;

CLASSICAL TRANSITION STATE THEORY; CONVENTIONAL TRANSITION STATE THEORY; FORMIC ACID; HYDROGEN ABSTRACTION REACTION; MINIMUM ENERGY PATH; MOLLER-PLESSET PERTURBATION THEORY; QUADRATIC CONFIGURATION INTERACTION; THERMAL CORRECTIONS TO THE ENERGY; ZERO POINT VIBRATION CORRECTIONS;

ORGANIC ACIDS;

EID: 0037126402     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020297i     Document Type: Article

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