Application of SQMFF vibrational calculations to transition states: DFT and ab initio study of the kinetics of methyl azide and ethyl azide thermolysis

Journal of Physical Chemistry A

Volumn 102, Issue 7, 1998, Pages 1146-1151

  Arenas, Juan F ^a   Otero, Juan C ^a   Sánchez Gálvez, Adelaida ^a   Soto, Juan ^a   Viruela, Pedro ^b  

^a UNIVERSITY OF MÁLAGA   (Spain)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; COMPUTATIONAL METHODS; ELECTRON ENERGY LEVELS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NITROGEN COMPOUNDS; QUANTUM THEORY; REACTION KINETICS;

DENSITY FUNCTIONAL THEORY; ETHYL AZIDE; METHYL AZIDE; TRANSITION STATE THEORY;

PYROLYSIS;

EID: 0032000212     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972500t     Document Type: Article

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