Abstract
A new method has been developed for the evaluation of damped multipole contributions to the second order perturbative energies induced by molecular potentials on the ground state of hydrogen atoms. It involves non-conventional discontinuous atomic orbitals partitioned in their radial dependence, giving rise, however, to continuous first-order wavefunctions with continuous first derivatives. Small bases consisting of partitioned orbitals have been found sufficient to yield nearly exact evaluations of the first multipole contributions to the secondorder H–H+ induction energy, over a wide range of internuclear distances.
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