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A simple method for calculating the exchange energy for H2+ from polarization perturbation theory

✍ Scribed by K.T. Tang; J.P. Toennies; C.L. Yiu

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
204 KB
Volume
162
Category
Article
ISSN
0009-2614

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✦ Synopsis

The exchange energy between two atoms has been expressed in terms of a flux integral over a localized wavefunction by Holstein and Herring. By approximating this wavefunction to first order in polarization perturbation theory (Rayleigh-Schrijdinger theory) it is possible to calculate the exchange energy at large internuclear distances. The procedure is illustrated by a calculation for H$ . The total exchange energy is found to be in excellent agreement with the exact results at large R and good agreement within 11% is found down to R = 2 au.

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