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A perturbation calculation of the ground state (X 1Σ+g) energy of the hydrogen molecule

✍ Scribed by K.T. Tang; J.P. Toennies; C.L. Yiu; T. Ćwiok; B. Jeziorski; W. Kołos; R. Moszynski

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
665 KB
Volume
224
Category
Article
ISSN
0009-2614

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✦ Synopsis

The generalized Heitler-London theory has been implemented for a calculation of the ground state (X 'Cl ) potential of the Hz 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 better than 1% by expanding only up to the tenth order. With the exchange energy calculated in zerothorder 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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