The method of diatomirs-in-molecules (DIM) is applied to the I'H2 system, With spin-orbit interaction neglected, all elements of the 24 X 24 ha~~ton~an matrix are tabulated as analytic functions of the six ditomic fragment potential curves. It is found t&at negkcr of off&iagonal 8 X 8 bfocks in the
Atoms-in-molecules calculations on diatomic fragments of polyatomic systems. FH and FH+
✍ Scribed by R. Polák; J. Vojtík; F. Schneider
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 321 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
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 para
Ab initio calculations on H2 and N2 and on the same molecules in the presence of a Na+ cation are presented. The equilibrium configuration and the vibrational frequency shift due to the interaction are calculated. The potential energy surfaces are obtained by local osculatory interpolations and extr