THEORETICAL DETERMINATION OF ELECTRIC POLARIZABILITY AND HYPERPOLARIZABILITIES OF PYRIDINE N-OXIDE AND 4-NITROPYRIDINE N-OXIDE

Coupled Hartree-Fock perturbation theory has been applied to computing first- and second-order corrections to a molecular wavefunction due t o an external electric field, from which the analytic calculation of e lectric dipole polarizabilities of pyridine N-oxide and 4-nitropyridin e N-oxide is performed. The method takes full advantage of molecular s ymmetry. The results show that the examined molecules possess interest ing nonlinear optical properties.