Theoretical study of the adsorption of carbon monoxide on a NaCl (100) surface

Surface Science

Volumn 322, Issue 1-3, 1995, Pages 342-360

  Mahmud, Sadia ^a   Davidson, Ernest R ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

Ab initio quantum chemical methods and calculations; Alkali halides; Carbon monoxide

Indexed keywords

ADSORPTION; ATOMS; CALCULATIONS; CARBON MONOXIDE; CORRELATION METHODS; ELECTRONS; IONS; MATHEMATICAL MODELS; MOLECULES; SODIUM CHLORIDE; SURFACES;

AB INITIO HARTREE FOCK SELF CONSISTENT FIELD; BASIS SET SUPERPOSITION ERROR; EFFECTIVE CORE POTENTIAL; ELECTRON CORRELATION; ELECTROSTATIC INTERACTION; PHYSISORPTION; SUPERMOLECULE CALCULATION;

SURFACE PHENOMENA;

EID: 0029196887     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(95)90043-8     Document Type: Article

References (32)

1. Regular adsorption of CO molecules on LiF(001)
2. Infrared spectrum of carbon monoxide on sodium chloride(100)
3. A model system for the study of structure and dynamics of molecules on surfaces: CO on NaCl(100)
4. Fourier-transform infrared spectra of CO adsorbed on NaCl(100): structural changes at low temperatures
5. The electronic structure of alkali bihalide molecules MX2. I. Ground states of LiF2, NaF2, LiCl2, and NaCl2 systems
6. Molecular Spectra and Molecular Structure
7. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
8. Combination of pseudopotentials and density functionals
9. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation