scholarly journals Geometrical Structures of Excited States of Conjugated Molecules: Benzene, Naphthalene, Azulene, and Heptalene

1972 ◽  
Vol 45 (2) ◽  
pp. 384-388 ◽  
Author(s):  
Yuichi Fujimura ◽  
Hiroyuki Yamaguchi ◽  
Takeshi Nakajima
Keyword(s):  
Excited States ◽  
Geometrical Structures ◽  
Conjugated Molecules

Convergence Problems and Energetic Regions in π Excited States of Certain Conjugated Molecules

1980 ◽  
Vol 35 (10) ◽  
pp. 1006-1012
Author(s):  
Myriam S. de Giambiagi ◽  
Mario Giambiagi ◽  
Henrique G. P. Lins de Barros
Keyword(s):  
Excited States ◽  
Variation Method ◽  
Bond Orders ◽  
Convergence Problem ◽  
Conjugated Molecules ◽  
Particular Solutions ◽  
Convergence Parameter ◽  
Convergence Problems

AbstractWhen calculating π bond orders of excited and superexcited states of conjugated molecules, difficulties arise in applying the variation method; besides, the convergence problems involved are well known. For pyridazine, chosen for discussion, 27 states are considered; the convergence problem is envisaged through two criteria in the choice of a parameter introduced in the compromise Hamiltonian. This convergence parameter is related to the variation method. There exist three particular solutions for bond orders, which divide the 27 states into energetical regions.

Electronic Structures and Nonlinear Optical Properties for Cross-Conjugated Polyene

1989 ◽  
Vol 173 ◽  
Author(s):  
Yuhei Mori ◽  
Yoshimichi Okano
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Nonlinear Optical ◽  
The Other ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Third Order ◽  
Conjugated Molecules ◽  
Semi Empirical ◽  
Order Susceptibility

ABSTRACTFor several cross-conjugated molecules, molecular excited states and third-order nonlinear susceptibilities γ are calculated by semi-empirical molecular orbital method. The calculated γ are compared with each other and the reason for the differences are discussed in terms of the orbital shapes which contribute mainly to γ. The reason that long polyene chains have large γ, is ascribed to the large transition moment which is explained by the signs of the LCAO coefficients. On the other hand, it is found that the cross-conjugated molecules in which two similar-length chain cross at the center is not good for large third-order susceptibility.

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