Autor(es):
Martínez-Núñez, E. 
; Varandas, A. J. C.
Data: 2001
Identificador Persistente: http://hdl.handle.net/10316/10421
Origem: Estudo Geral - Universidade de Coimbra
Detalhes do Documento
Single-Valued DMBE Potential Energy Surface for HSO: A Distributed n-Body Poly...
Descrição
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. http://dx.doi.org/10.1021/jp0101460
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. http://dx.doi.org/10.1021/jp0101460
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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