Generalized Heitler-London theory for H3: a comparison of the surface integral 
method with perturbation theory

Sachse, T. I.; Kleinekathöfer, U.

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Generalized Heitler-London theory for H₃: a comparison of the surface integral method with perturbation theory

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Sachse, T. I.
Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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Sachse, T. I., & Kleinekathöfer, U. (2002). Generalized Heitler-London theory for H₃: a comparison of the surface integral method with perturbation theory. European Physical Journal D, 18(1), 61-68.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-17A9-C

Abstract

The generalized Heitler-London (GHL) theory provides a straightforward way to express the potential energy surface of H₃ in terms of Coulomb and exchange energies which can be calculated either by perturbation theory or using the surface integral method (SIM). By applying the Rayleigh-Schrödinger perturbation theory, GHL theory for the quartet spin state of H₃ is shown to yield results equivalent to the symmetrized Rayleigh-Schrödinger version of symmetry adapted perturbation theory (SAPT). This equivalence allows a comparison with the corresponding results obtained by the surface integral method. The surface integral result calculated with a product of atomic wave functions is found to have certain advantages over the perturbation approach.