Reactive scattering of H2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment

Journal of Chemical Physics

Volumn 138, Issue 4, 2013, Pages

  Sementa, L ^a,b   Wijzenbroek, M ^a   Van Kolck, B J ^a   Somers, M F ^a   Al Halabi, A ^a   Busnengo, H F ^c   Olsen, R A ^a,d   Kroes, G J ^a   Rutkowski, M ^e   Thewes, C ^e   Kleimeier, N F ^e   Zacharias, H ^e  

^a LEIDEN UNIVERSITY   (Netherlands)

^b AREA DELLA RICERCA   (Italy)

^c INSTITUTO DE FÍSICA ROSARIO   (Argentina)

^d SINTEF MATERIALS AND CHEMISTRY   (Norway)

^e UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALIGNMENT PARAMETER; ASSOCIATIVE DESORPTIONS; BORN-OPPENHEIMER; CU(1 0 0); CU(1 1 1); DENSITY FUNCTIONALS; DESORPTION ENERGY; DIHYDROGEN; DYNAMICAL MODEL; DYNAMICS CALCULATIONS; ELASTIC AND INELASTIC SCATTERING; FUNCTIONAL THEORY; HIGHLY ACCURATE; LASER DETECTION; LOW INDEX; MULTIPHOTON IONIZATION; ORIENTATIONAL DEPENDENCE; QUADRUPOLES; QUANTUM DYNAMICS CALCULATIONS; REACTIVE SCATTERING; ROTATIONAL QUANTUM NUMBERS; ROTATIONAL STATE; ROVIBRATIONAL STATE; SPECIFIC REACTION PARAMETERS; SURFACE APPROXIMATION; SURFACE ATOMS; THEORETICAL RESULT; TIME-OF-FLIGHT TECHNIQUES; TRANSLATIONAL ENERGY; VIBRATIONAL QUANTUM NUMBER;

DENSITY FUNCTIONAL THEORY; DESORPTION; DYNAMICS; EXPERIMENTS; INELASTIC SCATTERING; LIGHT SCATTERING; MOLECULAR BEAMS; QUANTUM CHEMISTRY; QUANTUM THEORY; SURFACE PHENOMENA;

COPPER;

COPPER; HYDROGEN;

ALGORITHM; ARTICLE; CHEMISTRY; COMPARATIVE STUDY; QUANTUM THEORY; ROTATION; VIBRATION;

ALGORITHMS; COPPER; HYDROGEN; QUANTUM THEORY; ROTATION; VIBRATION;

MLCS; MLOWN;

EID: 84873584780     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4776224     Document Type: Article

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