Theoretical spectroscopy of carbocyanine dyes made accurate by frozen density correction to excitation energies obtained by TD-DFT

International Journal of Quantum Chemistry

Volumn 110, Issue 15, 2010, Pages 3095-3100

  Masunov, Artëm E ^a  

^a UNIVERSITY OF CENTRAL FLORIDA   (United States)

Author keywords

Absorption wavelength; Conjugated dyes; Delta SCF; Time dependent density functional theory

Indexed keywords

ABSORPTION MAXIMA; ABSORPTION WAVELENGTHS; CARBOCYANINE DYES; CONJUGATED DYES; DELTA-SCF; DENSITY FUNCTIONAL THEORY METHODS; EXCHANGE-CORRELATION POTENTIAL; FROZEN DENSITY; HOMOLOGOUS SERIES; LINEAR RESPONSE; LINEAR RESPONSE APPROXIMATION; POLYMETHINE DYE; SELF-INTERACTION ERROR; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ABSORPTION; AZO DYES; EXCITATION ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 77958097230     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22923     Document Type: Conference Paper

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