Accurate ab initio potential energy curves for the classic Li-F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

Journal of Chemical Physics

Volumn 131, Issue 12, 2009, Pages

  Varandas, A J C ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY CURVES; COMPLETE BASIS SET LIMIT; CORRELATION CONSISTENT BASIS SETS; COVALENT INTERACTIONS; DIABATIC; DYNAMICAL CORRELATIONS; EXTRAPOLATION SCHEMES; FULL CONFIGURATION INTERACTION; MATRIX; MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS; NON-ADIABATIC; NON-ADIABATIC COUPLING;

APPROXIMATION THEORY; EXTRAPOLATION; LITHIUM; POTENTIAL ENERGY; SULFUR COMPOUNDS;

CROSSINGS (PIPE AND CABLE);

EID: 70349624940     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3237028     Document Type: Article

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