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The exchange energy of H+2 calculated from the exact first-order wavefunction of polarization perturbation theory

✍ Scribed by G.L. Guo; K.T. Tang; C.L. Yiu

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 229 KB
Volume: 203
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85314-e

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✦ Synopsis

The exact analytic first-order wavefunction of an H atom in the field of a proton obtained from the unsymmetrized perturbation theory as calculated in 1957 by Dalgamo and Lynn is used to calculate the exchange energy of Hz with the Holstein-Herring method. The asymptotic exchange energy obtained from the exact wavefunction is term-by-term identical with that obtained from the I/R expanded wavefunction and is within 5% of the exact exchange energy from large R down to R= 5 u,,.

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