Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/4616
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | MARTIN, Jan | - |
dc.date.accessioned | 2007-12-20T15:51:05Z | - |
dc.date.available | 2007-12-20T15:51:05Z | - |
dc.date.issued | 1996 | - |
dc.identifier.citation | Chemical physics letters, 262(1-2). p. 97-104 | - |
dc.identifier.uri | http://hdl.handle.net/1942/4616 | - |
dc.description.abstract | The vibrational spectra of corannulene and coronene have been calculated using the B3LYP exchange-correlation functional and a basis of split-valence plus polarization quality. The vibrational assignments for these molecules have been reviewed and occasionally amended. Scaled B3LYP/cc-pVDZ frequencies are in excellent agreement with experimental data. B3LYP calculations with a basis set of only split-valence quality perform surprisingly well, suggesting that correlation effects on the vibrational frequencies of polycyclic aromatic hydrocarbons are dominated by internal and radial correlation, as distinct from angular correlation effects. | - |
dc.language.iso | en | - |
dc.publisher | Elsevier B.V. | - |
dc.title | The vibrational spectra of corannulene and coronene: a density functional study | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 104 | - |
dc.identifier.issue | 1-2 | - |
dc.identifier.spage | 97 | - |
dc.identifier.volume | 262 | - |
dc.bibliographicCitation.oldjcat | - | |
dc.identifier.doi | 10.1016/0009-2614(96)01053-6 | - |
item.accessRights | Closed Access | - |
item.fullcitation | MARTIN, Jan (1996) The vibrational spectra of corannulene and coronene: a density functional study. In: Chemical physics letters, 262(1-2). p. 97-104. | - |
item.contributor | MARTIN, Jan | - |
item.fulltext | No Fulltext | - |
Appears in Collections: | Research publications |
SCOPUSTM
Citations
39
checked on Sep 5, 2020
WEB OF SCIENCETM
Citations
41
checked on Apr 24, 2024
Page view(s)
72
checked on Nov 7, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.