Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10332
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Xu, Z. R. | - |
dc.contributor.author | Varandas, A. J. C. | - |
dc.date.accessioned | 2009-06-25T08:06:40Z | - |
dc.date.available | 2009-06-25T08:06:40Z | - |
dc.date.issued | 2001-03-22 | - |
dc.identifier.citation | The Journal of Physical Chemistry A. 105:11 (2001) 2246-2250 | en_US |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10332 | - |
dc.description.abstract | We report calculations of the vibrational spectrum of HD2 in its first-excited electronic state by using a coordinate-transformation technique. The implications of the geometric phase (GP) effect in the spectrum have been investigated. The results show that the lowest 45 vibrational levels calculated using the traditional Longuet−Higgins phase (phi/2, where phi is the pseudorotation angle) are in good agreement with those obtained by using a single-surface generalized Born−Oppenheimer equation previously reported by the authors. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.title | Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp0033364 | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.openairetype | article | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
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Vibrational Calculations for the HD2 First-Excited Electronic State.pdf | 51.7 kB | Adobe PDF | View/Open |
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