Single-Valued DMBE Potential Energy Surface for HSO: A Distributed n-Body Polynomial Approach
An accurate single-valued double many-body expansion (DMBE) potential energy surface is reported for the ground electronic state of HSO based on novel MR CISD ab initio energies suitably corrected for the complete one-electron basis set/complete CI limit. To improve the accuracy of the fit, we have...
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| Formato: | article |
| Idioma: | eng |
| Publicado em: |
2001
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| Texto completo: | http://hdl.handle.net/10316/10421 |
| País: | Portugal |
| Oai: | oai:estudogeral.sib.uc.pt:10316/10421 |
| Resumo: | An accurate single-valued double many-body expansion (DMBE) potential energy surface is reported for the ground electronic state of HSO based on novel MR CISD ab initio energies suitably corrected for the complete one-electron basis set/complete CI limit. To improve the accuracy of the fit, we have suggested a n-body distributed polynomial approach which implies using individual multinomial developments at the various stationary points. For simplicity, only the three most relevant such points have been considered: two minima (HSO, HOS) and the saddle point connecting them. |
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