Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra

Journal of Chemical Physics

Volumn 121, Issue 11, 2004, Pages 5171-5178

  Witek, Henryk A ^a   Morokuma, Keiji ^a   Stradomska, Anna ^b  

^a EMORY UNIVERSITY   (United States)

^b JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); MOLECULAR GEOMETRIES; SELF CONSISTENT CHARGE DENSITY FUNCTIONAL TIGHT-BINDING (SCC-SFTD); VIBRATIONAL SPECTRA;

DIFFERENCE EQUATIONS; ELECTRIC FIELD EFFECTS; HAMILTONIANS; MATHEMATICAL MODELS; PARAMETER ESTIMATION; POLARIZATION; PROBABILITY DENSITY FUNCTION;

RAMAN SCATTERING;

EID: 4944254096     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1775787     Document Type: Article

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