Theoretical determination of electric polarizability and hyperpolarizabilities of pyridine-1-oxide and 4-nitro-pyridine-1-oxide

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.