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
Test of projected perturbation theory on a simplified model of H+2
β Scribed by A. Mann; R.E. Peierls
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 190 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
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 motivation for setting up a perturbation theory for projected states and su'ggested a particular series. For molecular applications at least, this is the same as that of Mirschfelder and van der Avoird [2] _ In a later publication Atalay et al. [3] discussed convergence
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