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. © 1998 Taylor & Francis Group, LLC.
Partitioned orbitals for the perturbative evaluation of ground state hydrogen atom induction energies
COSTA, CAMILLA;OTTONELLI, MASSIMO;RUI, MARINA;MAGNASCO, VALERIO
1998-01-01
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. © 1998 Taylor & Francis Group, LLC.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
