Importance of anharmonicity, recrossing effects, and quantum mechanical tunneling in transition state theory with semiclassical tunneling. A test case: The H2 + CI hydrogen abstraction reaction

Journal of Physical Chemistry A

Volumn 110, Issue 2, 2006, Pages 589-599

  Sansón, Jorge A ^a   Sánchez, María Luz ^a   Corchado, José C ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TUNNELING; PHASE TRANSITIONS; POTENTIAL ENERGY; QUANTUM THEORY; RATE CONSTANTS; STATISTICAL METHODS;

HYDROGEN ABSTRATION REACTION; RECROSSING EFFECTS; VIBRATIONAL ANHARONICITY;

HYDROGEN;

EID: 31544443848     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052849d     Document Type: Article

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