Effective core potential ab initio calculations on main group heptoxides and la...

• Author(s): Ribeiro-Claro, P. J. A. ; Amado, A. M.
• Date: 2000
• Persistent ID: http://hdl.handle.net/10316/5242
• Origin: Estudo Geral - Universidade de Coimbra
• Subject(s): Heptoxides; Silicate; Zeolites; Molecular structures; Effective core potentials; B3LYP method
• Document Type: Article
• Language: English

Description

The ab initio molecular structures for several main group heptoxides (X2O7n-, n=0,2,4) are calculated using effective core potentials at the HF and DFT (B3LYP) levels. Particular attention is given to the X-O-X bond angle, as this structural parameter is a key feature for the study of both heptoxides and larger derivatives, such as polysilicate systems. The extent of the p-d interactions, which was found to be the main factor governing the magnitude of the X-O-X angle in transition metal heptoxides, does not play a significant role in the main group analogues. http://www.sciencedirect.com/science/article/B6TGT-40V4F3D-3/1/f26d56c6395122fcba007ed20f558683