Precise PPP molecular orbital calculations of the excitation energies of polycyclic aromatic hydrocarbons. Part 2: Evaluation of the spectrochemical softness parameter based on the spectroactive partial structure of a molecule

Dyes and Pigments

Volumn 31, Issue 4, 1996, Pages 309-322

  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; BOND STRENGTH (CHEMICAL); CHEMICAL BONDS; COMPUTATIONAL METHODS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE;

PARISER-PARR-POPLE MOLECULAR ORBITAL CALCULATIONS; POLYCYCLIC AROMATIC HYDROCARBONS; SPECTROACTIVE AROMATIC SEXTET RESONANCE SYSTEM;

AROMATIC HYDROCARBONS;

EID: 0030212010     PISSN: 01437208     EISSN: None     Source Type: Journal    
DOI: 10.1016/0143-7208(96)00006-X     Document Type: Article

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