On the nature of stabilization in weak, medium, and strong charge-transfer complexes: CCSD(T)/CBS and SAPT calculations

Journal of Physical Chemistry A

Volumn 115, Issue 34, 2011, Pages 9422-9428

  Karthikeyan, S ^a   Sedlak, Robert ^a,b   Hobza, Pavel ^a,b  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CCSD; CHARGE TRANSFER COMPLEX; CHARGE TRANSFER ENERGY; CONTACT STRUCTURE; CORRECTION TERMS; CT COMPLEX; ELECTRON ACCEPTOR; ELECTRON DONORS; ENERGY CONTRIBUTION; GRADIENT OPTIMIZATION; INDUCTION ENERGY; INTERACTION ENERGIES; STABILIZATION ENERGY;

CHARGE TRANSFER; COMPLEXATION; ELECTRIC CIRCUIT BREAKERS; ELECTROMAGNETIC INDUCTION; ELECTRONS; ELECTROSTATICS; ION EXCHANGE; STABILIZATION; SULFUR DIOXIDE;

CHLORINE COMPOUNDS;

AMMONIA; BORANE DERIVATIVE; HALOGEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; ENERGY TRANSFER; HYDROGEN BOND; PHYSICAL CHEMISTRY; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

AMMONIA; BORANES; CHEMISTRY, PHYSICAL; ELECTRONS; ENERGY TRANSFER; HALOGENS; HYDROGEN BONDING; MODELS, MOLECULAR; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 79957623049     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1112476     Document Type: Article

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