Charge transfer and dipole moments of polyatomic systems

Journal of Chemical Physics

Volumn 106, Issue 18, 1997, Pages 7714-7719

  Winkler, R ^a,b   Pantelides, S T ^a  

^a VANDERBILT UNIVERSITY   (United States)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; ELECTRIC PROPERTIES; MATHEMATICAL MODELS; MOLECULES; QUANTUM THEORY; WATER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DIPOLE MOMENT; ELECTRIC DIPOLE MOMENTS; ELECTRONEGATIVITY; MOLECULAR DYNAMICS;

COULOMB INTERACTIONS; DENSITY FUNCTIONAL THEORY; DIATOMIC MOLECULES; DIPOLE MOMENTS; ELECTRON AFFINITY; IONIZATION ENERGY;

CHARGE TRANSFER;

CLASSICAL MOLECULAR DYNAMICS; DIATOMIC MOLECULES; ELECTRONEGATIVITY EQUALIZATION; ELECTRONIC CHARGES; HETERONUCLEAR MOLECULES; POLYATOMIC SYSTEMS; PREDICTIVE MODELING; QUANTUM-MECHANICAL CALCULATION;

EID: 0031559302     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473772     Document Type: Article

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