Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons part 3. Evaluation of the spectrochemical softness based on the model of composite molecules

Dyes and Pigments

Volumn 34, Issue 4, 1997, Pages 273-286

  Hiruta, Kimihiro ^a   Tokita, Sumio ^a   Nishimoto, Kichisuke ^b  

^a SAITAMA UNIVERSITY   (Japan)

^b INSTITUTE FOR FUNDAMENTAL CHEMISTRY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; COMPUTATIONAL METHODS; MOLECULAR SPECTROSCOPY; MOLECULAR STRUCTURE;

COMPOSITE MOLECULES MODELS; PARISER PARR POPLE (PPP) MOLECULAR ORBITAL CALCULATIONS; POLYCYCLIC AROMATIC HYDROCARBONS; SPECTROACTIVE PORTION; SPECTROCHEMICAL SOFTNESS;

AROMATIC HYDROCARBONS;

EID: 0031212142     PISSN: 01437208     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0143-7208(96)00084-8     Document Type: Article

References (15)

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