Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10316/10426
Campo DC | Valor | Idioma |
---|---|---|
dc.contributor.author | Junqueira, G. M. A. | - |
dc.contributor.author | Varandas, A. J. C. | - |
dc.date.accessioned | 2009-06-29T14:00:39Z | - |
dc.date.available | 2009-06-29T14:00:39Z | - |
dc.date.issued | 2008-10-16 | - |
dc.identifier.citation | The Journal of Physical Chemistry A. 112:41 (2008) 10413-10419 | en_US |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10426 | - |
dc.description.abstract | We report calculations of polarizabilities using total energies extrapolated to the complete basis set limit. A dual-level scheme has been employed, with the complete basis set limit of the correlation energy determined by the recently reported uniform singlet- and triplet-pair extrapolation method. The finite field approach has been employed, with tensors and averaged polarizabilities for the ground electronic states of H2, N2, CO, and H2O reported and compared with available experimental data in the literature. Exploratory results are also presented for C6H4NO2NH2. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.title | Extrapolating to the One-Electron Basis Set Limit in Polarizability Calculations | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp8035988 | - |
item.fulltext | Com Texto completo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
Aparece nas coleções: | FCTUC Química - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
---|---|---|---|---|
Extrapolating to the One-Electron Basis Set Limit.pdf | 180.71 kB | Adobe PDF | Ver/Abrir |
Citações SCOPUSTM
16
Visto em 14/out/2024
Citações WEB OF SCIENCETM
5
17
Visto em 2/out/2024
Visualizações de página
313
Visto em 15/out/2024
Downloads
272
Visto em 15/out/2024
Google ScholarTM
Verificar
Altmetric
Altmetric
Todos os registos no repositório estão protegidos por leis de copyright, com todos os direitos reservados.