Premium
Precise pariser‐parr‐pople molecular orbital calculations using new‐γ. A novel guiding principle for the design of functional materials
Author(s) -
Tokita Sumio,
Hiruta Kimihiro,
Nishimoto Kichisuke
Publication year - 1996
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19961050138
Subject(s) - molecule , excitation , molecular orbital , chemistry , computational chemistry , resonance (particle physics) , molecular physics , atomic physics , physics , quantum mechanics , organic chemistry
For precise Pariser‐Parr‐Pople molecular orbital (PPP MO) calculations, the values of the spectrochemical softness parameter k of a new two‐center electron repulsion integral new‐γ were evaluated based on an appropriate partial structure of polycyclic aromatic hydrocarbons (PAHs). The spectroactive aromatic sextet resonance system (ASRS) was defined as a spectroactive partial structure of a molecule. The calculated excitation energies of the p ‐band of PAHs accurately reproduced the observed ones.