Use of the Nonsymmetrical Wavefunction. II. Dynamic Polarizability of Molecular Hydrogen

Abstract

The nonsymmetrical (NS) wavefunction is employed to calculate the real- and imaginary-frequency dynamic polarizabilities of the hydrogen molecule, and double perturbation theory allows one to calculate them through first order in electron correlation within the same theoretical framework. From the imaginary-frequency polarizability, the London coefficients for the dispersion interactions of H2–H2 and H–H2 are also obtained. The results in the shielding and geometric approximations are compared with other theoretical and experimental values, and it is found that the use of the NS wavefunction can be extended to time-dependent problems with reasonable accuracy and much ease of computation.