One-center calculation of the H/sub 2/ molecule
Journal Article
·
· Opt. Spectrosc. (USSR) (Engl. Transl.); (United States)
OSTI ID:7341103
It is suggested that the total interelectronic interaction and the nonspherical part of the electron-nucleus interaction be regarded as a perturbation in the calculation of molecules by perturbation theory. This makes it possible, with an accuracy up to third order, to reduce the calculation of the energies to the solution of a system of ordinary differential equations with known boundary conditions for r=0. The Hartree-Fock part of the correlation energy was calculated for the first four /sup 1/..sigma.. states of the H/sub 2/ molecule. For internuclear distances R =1.2--2.8 a.u., the error in the determination of the Hartree-Fock energy was 0.0050--0.02%. (AIP)
- OSTI ID:
- 7341103
- Journal Information:
- Opt. Spectrosc. (USSR) (Engl. Transl.); (United States), Journal Name: Opt. Spectrosc. (USSR) (Engl. Transl.); (United States) Vol. 40:3; ISSN OPSUA
- Country of Publication:
- United States
- Language:
- English
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