Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P3/2) CH4 → HBr CH3 reaction

Journal of Chemical Physics

Volumn 138, Issue 13, 2013, Pages

  Czakó, Gábor ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; ABSTRACTION REACTIONS; EFFECTIVE CORE POTENTIAL; QUASI-CLASSICAL-TRAJECTORY CALCULATIONS; SCALAR-RELATIVISTIC EFFECTS; TRANSLATIONAL ENERGY; VAN DER WAALS COMPLEX; VIBRATIONAL ENERGIES;

ANGULAR DISTRIBUTION; BENCHMARKING; GROUND STATE; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; THERMOCHEMISTRY; VAN DER WAALS FORCES;

CALCULATIONS;

EID: 84876160081     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4797467     Document Type: Article

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