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Dimensional and geometrical effects on the electronic structure of polycyclic hydrocarbons
Author(s) -
Pucci R.,
Baldo M.,
MartinRodero A.,
Piccitto G.,
Tomasello P.
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560260518
Subject(s) - coronene , curse of dimensionality , chemistry , molecule , pyrene , electronic structure , molecular electronic transition , series (stratigraphy) , molecular physics , excitation , spectral line , matrix (chemical analysis) , computational chemistry , atomic physics , physics , quantum mechanics , mathematics , paleontology , statistics , organic chemistry , chromatography , biology
In the framework of the SCF ‐ RPA scheme and ppp approximation we studied the excitation spectrum of pyrene, coronene, ovalene, and hexabenzocoronene. The triplet stability matrix of the corresponding Hartree–Fock solution was also studied for each molecule. At variance with the case of long linear polyacenes [M. Baldo, G. Piccitto, R. Pucci, and P. Tomasello, Phys. Lett. 95A , 201 (1983)], all these molecules do not display Hartree–Fock triplet instability. Furthermore, the theoretical analysis indicates that the electronic structure of the molecular series can be characterized by a dimensionality intermediate between one and two, with a smooth transition between the two limits. The transition is essentially determined by the molecular shape. The analysis is supported by the fairly good agreement of the theoretical spectra with the available experimental data.