The electronic structure and computed molecular properties of the ground state of thioborine, HBS
✍ Scribed by Colin Thomson
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 325 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A near Hartree-Fock wavefunction for HBS has been used to compute various molecular properties at the experimental geometry. These are compared with the available specrroscopic data on the molecule.
📜 SIMILAR VOLUMES
Extended basis set calculations have been performed for the ground state of 0.12 using CI(SD) and the coupled pair functional (CPF) method, a size-consistent moditication of CI(SD). Special emphasis is ,&en to the discussion of (lj Scis saturation effects (up to g functions were included). a) effect
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