Coupled Hartree-Fock perturbation theory has been applied to computing first- and second-order corrections to a molecular wavefunction due to an external electric field, from which the analytic calculation of electric dipole polarizabilities of pyridine N-oxide and 4-nitropyridine N-oxide is performed. The method takes full advantage of molecular symmetry. The results show that the examined molecules possess interesting nonlinear optical properties.
Theoretical determination of electric polarizability and hyperpolarizabilities of pyridine-1-oxide and 4-nitro-pyridine-1-oxide / Lazzeretti, Paolo; M., Malagoli; L., Turci; R., Zanasi. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 288:(1993), pp. 255-259.
Theoretical determination of electric polarizability and hyperpolarizabilities of pyridine-1-oxide and 4-nitro-pyridine-1-oxide
LAZZERETTI, Paolo;
1993
Abstract
Coupled Hartree-Fock perturbation theory has been applied to computing first- and second-order corrections to a molecular wavefunction due to an external electric field, from which the analytic calculation of electric dipole polarizabilities of pyridine N-oxide and 4-nitropyridine N-oxide is performed. The method takes full advantage of molecular symmetry. The results show that the examined molecules possess interesting nonlinear optical properties.
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