Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5242
Title: Effective core potential ab initio calculations on main group heptoxides and large silicate systems
Authors: Ribeiro-Claro, P. J. A. 
Amado, A. M. 
Keywords: Heptoxides; Silicate; Zeolites; Molecular structures; Effective core potentials; B3LYP method
Issue Date: 2000
Citation: Journal of Molecular Structure: THEOCHEM. 528:1-3 (2000) 19-28
Abstract: 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.
URI: http://hdl.handle.net/10316/5242
DOI: 10.1016/S0166-1280(99)00400-5
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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