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http://hdl.handle.net/1942/14993
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DC Field | Value | Language |
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dc.contributor.author | SHOJAEI KOHNEHSHAHRI, Reza | - |
dc.contributor.author | MORINI, Filippo | - |
dc.contributor.author | DELEUZE, Michael | - |
dc.date.accessioned | 2013-04-09T06:28:57Z | - |
dc.date.available | 2013-04-09T06:28:57Z | - |
dc.date.issued | 2013 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, 117 (9), p. 1918-1929 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/1942/14993 | - |
dc.description.abstract | The results of experimental studies of the valence electronic structure of tetrahydrofuran employing He I photo- electron spectroscopy as well as Electron Momentum Spectrosco- py (EMS) have been reinterpreted on the basis of Molecular Dynamical simulations employing the classical MM3 force field and large-scale quantum mechanical simulations employing Born− Oppenheimer Molecular Dynamics in conjunction with the dispersion corrected ωB97XD exchange-correlation functional. Analysis of the produced atomic trajectories demonstrates the importance of thermal deviations from the lowest energy path for pseudorotation, in the form of considerable variations of the ring- puckering amplitude. These deviations are found to have a significant influence on several outer-valence electron momentum distributions, as well as on the He I photoelectron spectrum. | - |
dc.language.iso | en | - |
dc.title | Photoelectron and Electron Momentum Spectroscopy of Tetrahydrofuran from a Molecular Dynamical Perspective | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 1929 | - |
dc.identifier.issue | 9 | - |
dc.identifier.spage | 1918 | - |
dc.identifier.volume | 117 | - |
local.bibliographicCitation.jcat | A1 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1021/jp310722a | - |
dc.identifier.isi | 000315979400006 | - |
item.validation | ecoom 2014 | - |
item.contributor | SHOJAEI KOHNEHSHAHRI, Reza | - |
item.contributor | MORINI, Filippo | - |
item.contributor | DELEUZE, Michael | - |
item.accessRights | Closed Access | - |
item.fullcitation | SHOJAEI KOHNEHSHAHRI, Reza; MORINI, Filippo & DELEUZE, Michael (2013) Photoelectron and Electron Momentum Spectroscopy of Tetrahydrofuran from a Molecular Dynamical Perspective. In: JOURNAL OF PHYSICAL CHEMISTRY A, 117 (9), p. 1918-1929. | - |
item.fulltext | No Fulltext | - |
crisitem.journal.issn | 1089-5639 | - |
crisitem.journal.eissn | 1520-5215 | - |
Appears in Collections: | Research publications |
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