A realistic double many-body expansion potential energy surface for from a mul...

• Autor(es): Varandas, A. J. C. ; Rodrigues, S. P. J.
• Data: 2002
• Identificador Persistente: http://hdl.handle.net/10316/5193
• Origem: Estudo Geral - Universidade de Coimbra
• Assunto(s): Potential energy surface; Multiproperty fit; Ab initio energies and vibrational levels
• Tipo de Documento: Artigo
• Idioma: Inglês

Descrição

A single-valued double many-body expansion potential energy surface (DMBE I) recently obtained for the ground electronic state of the sulfur dioxide molecule by fitting correlated ab initio energies suitably corrected by scaling the dynamical correlation energy is now refined by fitting simultaneously available spectroscopic levels up to 6886 cm-1 above the minimum. The topographical features of the novel potential energy surface (DMBE II) are examined in detail, and the method is emphasized as a robust route to fit together state-of-the-art theoretical calculations and spectroscopic measurements using a single fully dimensional potential form. http://www.sciencedirect.com/science/article/B6VNG-44JJ0TT-5/1/c39f816ff06826dc517ad62441e91b5d