Molecular charge distribution and charge fluxes from Atomic Polar Tensors: The case of OH bonds

Journal of Molecular Structure

Volumn 976, Issue 1-3, 2010, Pages 342-349

  Milani, Alberto ^a   Galimberti, Daria ^a   Castiglioni, Chiara ^a   Zerbi, Giuseppe ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

Atomic charge; Atomic Polar Tensor; DFT calculations; IR intensities

Indexed keywords

ANALYTICAL MODEL; ATOMIC CHARGE; CHARGE FLUX; DFT CALCULATION; EXPLICIT EQUATIONS; FIRST-PRINCIPLES CALCULATION; IR ABSORPTION INTENSITY; IR INTENSITIES; MOLECULAR CHARGE; O-H BOND; SINGLE BOND;

CHARGE DISTRIBUTION; CHARGED PARTICLES; FUNCTIONAL GROUPS; MATHEMATICAL MODELS; TENSORS;

ATOMS;

EID: 77953720409     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.03.031     Document Type: Article

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