The system of two hydrogen atoms in a 1s Gaussian model and its semi-empirical extension to other diatomic molecules
✍ Scribed by Erminio Lombardi; Carla Almirante; Laurens Jansen
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 520 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The cncrgy of interaction be!ween two hydrogen atoms in the singlet state is calculared as a function of their separation R by a variational method with 1s Gaussian functions for the electrons on the two atoms. The total cncrgy of the systcm is minimized, at each R, with respect to the Gaussian paramctcr p. and, l-or each p, with respect to R. Comparison is made with an early variational treatment by Wang W:IO used Is Slater functions with variable esponential parameter, and with a rcccnt analysis by Amos, van acz Berghc and Yoffe. An outline is given of a semi-empirical extension of the model for the cvaiuation of binding energies in the alkali dimcrs and alkali hydrides.