A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001)

Journal of Chemical Physics

Volumn 139, Issue 21, 2013, Pages

  Chulkov, Sergey K ^a   Benoit, David M ^a  

^a UNIVERSITY OF HULL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; ADSORBATE MOLECULES; ADSORBED MOLECULES; ENERGY CORRECTION; FRAGMENT METHOD; PERIODIC BOUNDARY CONDITIONS; PERIODIC SURFACES; QUANTUM MECHANICAL;

CALCULATIONS; MOLECULES; QUANTUM THEORY;

ADSORBATES;

EID: 84903367046     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4829461     Document Type: Article

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