Extensive ab initio study of the C2O2, C2S2, and C2OS systems: Stabilities and singlet-triplet energy gaps

Journal of Physical Chemistry A

Volumn 104, Issue 24, 2000, Pages 5872-5881

  Talbi, D ^a,b   Chandler, G S ^b  

^a ECOLE NORMALE SUPÉRIEURE   (France)

^b UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CORRELATION METHODS; DISSOCIATION; ENERGY GAP; FUNCTIONS; GROUND STATE; MOLECULAR STRUCTURE; POLARIZATION; POTENTIAL ENERGY;

DENSITY FUNCTIONAL THEORY (DFT); ETHYLENEDIONE; ETHYLENEDITHIONE; MOLECULAR ORBITAL THEORY; MULTICONFIGURATIONAL SELF-CONSISTENT FIELD THEORY (MCSCF); MULTIREFERENCE CONFIGURATION INTERACTION (MRCI); THIOOXOETHENONE;

CARBON INORGANIC COMPOUNDS;

EID: 0033723527     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000732d     Document Type: Article

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