ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Semiempirical-FF calculations were performed for the second-order hyperpolarizabilities 〈γ〉 of a series of polycyclic aromatics to examine the structure-optical-propertyrelationship. First, 〈γ〉 of the unsubstituted PAHs were presented. For linear polyacenes, 〈γ〉 and total resonance energy were found to be increased while the HOMO-LUMO gap and resonance energy per electron decreased as the number of six-membered rings increased. For nonlinear PAHs, the chain topology should be taken into consideration. An empirical formula was given to relate the computed 〈γ〉 and linear polarizabilities 〈α〉. 〈γ〉 of mono- and di-substituted PAHs were then presented to examine the substituent effects on 〈γ〉. © 1995 John Wiley & Sons, Inc.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560854
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