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Wave operator perturbation theory for intermolecular interactions a test on H+2

✍ Scribed by Ad Van der Avoird

Publisher: Elsevier Science
Year: 1967
Tongue: English
Weight: 367 KB
Volume: 1
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(67)85065-6

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✦ Synopsis

The first-order function an9 the second-orde r energy of a perturbation theory proposed by the present author are evaluated for H2, by means of a Hylleraas variation principle adapted to this theory. It is found that thus a considerable improvement of the wave function and the energy respectively is obtained. The importance of second-order e;r;hange forces is observed. The UnsBld approximation f:lr the second-order energy is tested.

📜 SIMILAR VOLUMES

Test of projected perturbation theory on

Test of projected perturbation theory on a simplified model of H+2

✍ A. Mann; R.E. Peierls 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 190 KB

The perturbation theory for projected states is shown to converge For a schematic one-dimensional model of Hi. Ordinary perturbation theory diverges for rhe odd state. It converges [or the even state, but very marginally for large inrcratomic distance. A previous paper by Peierls [l] discussed the m