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Effective core potential ab initio calculations on main group heptoxides and la...
Ribeiro-Claro, P. J. A.; Amado, A. M.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 ...
Data: 2000
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Origem: Estudo Geral - Universidade de Coimbra
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