Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit

Journal of Chemical Physics

Volumn 130, Issue 13, 2009, Pages

  Song, Y Z ^a   Varandas, A J C ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; BASIS SETS; COMPLETE ACTIVE SPACES; COMPLETE BASIS SET LIMITS; DISSOCIATION LIMITS; DOUBLE MANY-BODY EXPANSIONS; ELECTRON CORRELATION ENERGIES; ELECTRONIC GROUNDS; GLOBAL POTENTIAL ENERGY SURFACES; MULTI REFERENCE CONFIGURATION INTERACTIONS; QUASICLASSICAL TRAJECTORY CALCULATIONS; ROOM TEMPERATURES; SELF-CONSISTENT FIELD ENERGIES; THERMAL RATE CONSTANTS; TOPOGRAPHICAL FEATURES;

APPROXIMATION THEORY; EXTRAPOLATION; GROUND STATE; HYDROGEN INORGANIC COMPOUNDS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; SULFUR COMPOUNDS; SURFACE PHENOMENA; SWITCHING FUNCTIONS;

POTENTIAL ENERGY;

EID: 64549102943     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3103268     Document Type: Article

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