Chemical bond modeling with the energy-driven orbital localization

International Journal of Quantum Chemistry

Volumn 96, Issue 3, 2004, Pages 263-272

  Abarenkov, I V ^a   Antonova, I M ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b STEKLOV MATHEMATICAL INSTITUTE   (Russian Federation)

Author keywords

Bonds; Coulumb exchange; Covalent materials; Hartree Fock equation; Iron radicals

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; ELECTRONIC DENSITY OF STATES; FREE RADICALS; IONS; MATRIX ALGEBRA; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; WATER;

COVALENT MATERIAL; INTERMOLECULAR INTERACTION; ION RADICAL; MOLECULAR ORBITAL;

CHEMICAL BONDS;

EID: 0347024376     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10609     Document Type: Article

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