A time-dependent density functional theory (TDDFT) interpretation of the optical spectra of zinc phthalocyanine it-cation and n-anion radicals

Canadian Journal of Chemistry

Volumn 87, Issue 7, 2009, Pages 994-1005

  Rosa, Angela ^a   Ricciardi, Giampaolo ^a  

^a UNIVERSITY OF BASILICATA   (Italy)

Author keywords

Density functional theory (DFT) calculations; Metallophthalocyanine ir radicals; Optical and magnetic circular dichroism (MCD) spectra; Time dependent density functional theory (TDDFT) calculations

Indexed keywords

ANION RADICALS; AXIAL LIGAND; AXIAL LIGATION; BAND REGION; BAND SYSTEMS; CATION-RADICALS; DECONVOLUTION ANALYSIS; DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS; GASPHASE; GROUND-STATE; IN-LINE; MAGNETIC CIRCULAR DICHROISMS; METALLOPHTHALOCYANINE IR-RADICALS; NEAR-IR; NOVEL INTERPRETATION; OPTICAL AND MAGNETIC CIRCULAR DICHROISM (MCD) SPECTRA; OPTICAL SPECTRA; POLARIZED TRANSITION; Q BANDS; SIMILARITIES AND DIFFERENCES; SPECTRAL FEATURE; STATISTICAL AVERAGE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT) CALCULATIONS; UV REGION; UV-VISIBLE; ZINC PHTHALOCYANINES;

DICHROISM; ELECTRONIC STRUCTURE; GAS ABSORPTION; LIGHT TRANSMISSION; NEGATIVE IONS; NITROGEN COMPOUNDS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; SPECTROSCOPY; ZINC; ZINC COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 68349107005     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V09-066     Document Type: Article

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