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Volumn 130, Issue 18, 2009, Pages

The hydrogen abstraction reaction H+ CH4. I. New analytical potential energy surface based on fitting to ab initio calculations

(3) Corchado, Jose C a Bravo, Jose L a Espinosa Garcia, Joaquin a

a UNIVERSITY OF EXTREMADURA (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; ANALYTICAL EXPRESSIONS; CCSD; EQUILIBRIUM GEOMETRIES; EXPERIMENTAL VALUES; FITTING METHOD; FUNCTIONAL FORMS; HYDROGEN ABSTRACTION; HYDROGEN ABSTRACTION REACTION; HYDROGEN ATOMS; KINETIC ISOTOPE EFFECTS; OPTIMIZATION PROCEDURES; REACTION PATHS; RELATIVE ENERGIES; SADDLE POINT; VIBRATIONAL FREQUENCIES;

ABSTRACTING; ELECTRONIC STRUCTURE; EQUILIBRIUM CONSTANTS; HYDROGEN; METHANE; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS;

POTENTIAL ENERGY;

EID: 67249110020 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3132223 Document Type: Article

Times cited : (67)

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