Variational Calculation Of The Long-Range Interaction Between Two Ground-State Hydrogen Atoms
β Scribed by W. Kolos; L. Wolniewicz
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 391 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Potential energy curves far the ground state X ' Bgf and for the b "Et state of the hydrogen molecule have been cakulated for internuclear distances 6 4 R Q 12 au. The wavefunctions were represented by 60-term expansions in elliptic coordinates including the interelectronic distance. Improvement over previous results has been obtained. The computed energies are analysed from the point of view of the theory of long-range interactions.
π SIMILAR VOLUMES
For many-electron atoms (molecules) the calculation of long-range interactions by the variation-perturbation method is ambiguous when the eigenfunction o. describing separate non-interacting atoms is not accurately known. Doubleperturbation theory is suggested as a systematic way of evaluating small
It was found, that contracted gaussian functions with scaled esponents lead to good binding energy curves of the hydrqen molecuIc and thnt the scaling parameters of the esponer?ts of gaussixn fultrtions are very similar to the scaling puameters of the Slnter orbitals, mainly for s-type functions. A