Chemical Physics Letters 224, 476-482 (1994)

K.T. Tang^a, J.P. Toennies^a, C.L. Liu^a, Tatiana Cwiok^b, Bogumil Jeziorski^b, Wlodzimierz Kolos^b, and Robert Moszynski^b

^a Max-Planck-Institut für Strömungsforschung, Bunsenstrasse 10, D-3400 Göttingen, Germany
^b Department of Chemistry, University of Warsaw, Pasteura 1, 02093 Warsaw, Poland

A perturbation calculation of the ground state (X ^1 +_g) energy of the hydrogen molecule

Abstract

The generalized Heitler-London theory has been implemented for a calculation of the ground state (X ^1 +_g) potential of the H₂ molecule at distances of R=1.4 and 8.0 au. With the exact exchange energy and newly calculated accurate overlap integrals, convergence is achieved to etter than 1% by expangind onlt up to the tenth order. With the exchange energy calculated in zeroth-orde by the surface integral method, the agreement is quite good at most distances and can be improved to better than 6% by extending the perturbation series to 60th order.

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