ELECTROMAGNETIC PROPERTIES OF MOLECULES FROM A UNIFORM PROCEDURE FOR DIFFERENTIATION OF MOLECULAR WAVE-FUNCTIONS TO HIGH-ORDER

Differentiation of the Schrodinger equation can be accomplished to arbitrarily high order for essentially any type of molecular wave function so as to obtain a variety of molecular properties analytically. The uniformity of derivative Schrodinger equations makes possible computational implementation which is entirely open-ended with respect to order of differentiation. Techniques are developed here for electronic wave functions at the Hartree-Fock level and for one-dimensional vibrational wave functions in order to obtain electrical, magnetic, and electromagnetic response properties, and the derivatives of these with respect to geometrical parameters. These properties characterize the molecular response to static electric and magnetic fields, and representative values are reported for a number of small molecules.