Chemical Physics Letters 224, 476-482 (1994)
K.T. Tanga, J.P. Toenniesa, C.L. Liua, Tatiana Cwiokb, Bogumil Jeziorskib, Wlodzimierz Kolosb, and Robert Moszynskib
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
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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