Fast and reliable location of stationary points in a reaction path

Journal of Physical Organic Chemistry

Volumn 25, Issue 1, 2012, Pages 77-82

  Cantillo, David ^a   Ávalos, Martín ^a   Babiano, Reyes ^a   Cintas, Pedro ^a   Jiménez, José L ^a   Palacios, Juan C ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

computational chemistry; cycloaddition reaction; potential energy hypersurfaces; reaction mechanisms; saddle points

Indexed keywords

COMPUTATIONAL METHODOLOGY; CYCLOADDITION REACTION; CYCLOADDITIONS; GEOMETRY OPTIMIZATION; MATHEMATICAL FUNCTIONS; MECHANISTIC STUDIES; MOLECULAR SYSTEMS; ORGANIC REACTION; POTENTIAL ENERGY HYPERSURFACES; REACTION MECHANISM; REACTION PATHS; SADDLE POINT; SADDLE POINTS; STATIONARY POINTS;

COMPUTATIONAL CHEMISTRY; CYCLOADDITION; FUNCTIONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

REACTION INTERMEDIATES;

EID: 84655163926     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1877     Document Type: Article

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