On the bonding mechanism of CO to Pt (111) and its effect on the vibrational frequency of chemisorbed CO

Surface Science

Volumn 376, Issue 1-3, 1997, Pages 279-296

  Illas, F ^a   Zurita, S ^a   Marquez A M ^b   Rubio, J ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITY OF SEVILLE   (Spain)

Author keywords

Ab initio quantum chemical methods and calculations; Platinum; Solid gas interfaces; Vibrations of adsorbed molecules

Indexed keywords

CARBON MONOXIDE; CHEMICAL BONDS; CHEMISORPTION; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; INTERFACIAL ENERGY; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; PHASE INTERFACES; PLATINUM; QUANTUM THEORY;

COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD (CASSCF); CONSTRAINED SPACE ORBITAL VARIATION (CSOV); SELF CONSISTENT FIELD (SCF);

GAS ADSORPTION;

EID: 0031118864     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(96)01595-6     Document Type: Article

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