The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces

Journal of Chemical Physics

Volumn 128, Issue 15, 2008, Pages

  Bocan, G A ^a   Diez Muio R ^a,b   Alducin, M ^a,b   Busnengo, H F ^c   Salin, A ^a  

^a DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^b CENTRO MIXTO CSIC UPV EHU   (Spain)

^c INSTITUTO DE FÍSICA ROSARIO   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRON CORRELATIONS; EXCHANGE INTERACTIONS; INTERFACIAL ENERGY; POTENTIAL ENERGY SURFACES;

CHEMISORPTION ENERGIES; CLASSICAL DYNAMICS; EXCHANGE CORRELATION FUNCTIONALS; SIX DIMENSIONAL ADIABATIC POTENTIAL ENERGY SURFACE (PES);

MOLECULAR DYNAMICS;

EID: 42449093357     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2897757     Document Type: Article

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