Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5242
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ribeiro-Claro, P. J. A. | - |
dc.contributor.author | Amado, A. M. | - |
dc.date.accessioned | 2008-09-01T15:06:23Z | - |
dc.date.available | 2008-09-01T15:06:23Z | - |
dc.date.issued | 2000 | en_US |
dc.identifier.citation | Journal of Molecular Structure: THEOCHEM. 528:1-3 (2000) 19-28 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5242 | - |
dc.description.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. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TGT-40V4F3D-3/1/f26d56c6395122fcba007ed20f558683 | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | Heptoxides | en_US |
dc.subject | Silicate | en_US |
dc.subject | Zeolites | en_US |
dc.subject | Molecular structures | en_US |
dc.subject | Effective core potentials | en_US |
dc.subject | B3LYP method | en_US |
dc.title | Effective core potential ab initio calculations on main group heptoxides and large silicate systems | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/S0166-1280(99)00400-5 | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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file4170a2f6cd364b23b373f97ebcffddc2.pdf | 200.84 kB | Adobe PDF | View/Open |
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