화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.22, 9045-9050, 1995
Hyperpolarizabilities of Organic-Molecules - Ab-Initio Time-Dependent Coupled Perturbed Hartree-Fock-Roothaan Studies of Basic Heterocyclic Structures
The linear polarizability, alpha, the first hyperpolarizability, beta, and the second hyperpolarizability, gamma, of three different classes of basic heterocyclic organic structures have been calculated by the ab inio time-dependent coupled Hartree-Fock-Roothaan method using a 4-31G basis set augmented by diffuse p and d functions. For the alpha and gamma coefficients, the calculated orders thiophene > pyrrole > furan for the five-membered rings; pyridine > pyrazole > s-triazine for the aromatic bases; and benzothiazole, oxazole for the fused ring systems show a qualitative relationship with the corresponding order in Delta epsilon(HOMO-LUMO) of the respective group of molecules. The beta values do not appear to show a discernible trend. The dispersion of alpha(-omega;omega) and those of gamma(-omega;0,0,omega), gamma(-omega;omega,omega,-omega), gamma(-2 omega;0,omega,omega), and gamma(-3 omega;omega,omega,omega) in the case of the five-membered rings are also reported.