New procedure to evaluate aromaticity at the density functional theory, Hartree-Fock, and post-self-consistent field levels

Journal of Computational Chemistry

Volumn 32, Issue 2, 2011, Pages 248-259

  Bao, Peng ^a   Yu, Zhong Heng ^a  

^a INSTITUTE OF CHEMISTRY   (China)

Author keywords

aromaticity; C C single bond length; extra stabilization energy; restricted geometry optimization; two electron integral

Indexed keywords

BOND LENGTH; CHARGE TRANSFER; ELECTRONS; EXCHANGE INTERACTIONS; GEOMETRY; GROUND STATE; MOLECULAR PHYSICS; NUMERICAL METHODS; ORBITAL TRANSFER; ORGANIC POLYMERS; QUANTUM CHEMISTRY; STABILIZATION; WAVE FUNCTIONS;

AROMATICITIES; RESTRICTED GEOMETRIES; SINGLE BOND; STABILIZATION ENERGY; TWO-ELECTRON INTEGRALS;

DENSITY FUNCTIONAL THEORY;

EID: 78650076992     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21614     Document Type: Article

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