Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/18605
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | MORINI, Filippo | - |
dc.contributor.author | DELEUZE, Michael | - |
dc.contributor.author | Noboru, Watanabe | - |
dc.contributor.author | Masahiko, Takahashi | - |
dc.date.accessioned | 2015-04-03T08:34:12Z | - |
dc.date.available | 2015-04-03T08:34:12Z | - |
dc.date.issued | 2015 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, 142 (9), Art. N° 094308 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/1942/18605 | - |
dc.description.abstract | The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A1 symmetry on the 9a1 momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing. | - |
dc.description.sponsorship | This work has been supported by the FWO_Vlaanderen, the Flemish branch of the Belgian National Science Foundation, the "Bijzonder Onderzoeks Fonds" of Hasselt University, and the Japanese Ministry of Education, Culture, Sports, Science, and Technology, Grant-in-Aid for Challenging Exploratory Research (No. 25620006). F.M. is post-doctoral fellow from the FWO at Hasselt University (Grant No. 1202413N). F.M. and M.S.D. acknowledge access to the Flemish Supercomputer, which is funded by the Hercules foundation. | - |
dc.language.iso | en | - |
dc.rights | © 2015 AIP Publishing LLC. | - |
dc.title | Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach | - |
dc.type | Journal Contribution | - |
dc.identifier.issue | 9 | - |
dc.identifier.volume | 142 | - |
local.format.pages | 14 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | Author to whom correspondence should be addressed. Electronic mail: michael.deleuze@uhasselt.be | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1063/1.4913642 | - |
dc.identifier.isi | 000350973900033 | - |
item.fulltext | With Fulltext | - |
item.contributor | MORINI, Filippo | - |
item.contributor | DELEUZE, Michael | - |
item.contributor | Noboru, Watanabe | - |
item.contributor | Masahiko, Takahashi | - |
item.accessRights | Restricted Access | - |
item.validation | ecoom 2016 | - |
item.fullcitation | MORINI, Filippo; DELEUZE, Michael; Noboru, Watanabe & Masahiko, Takahashi (2015) Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach. In: JOURNAL OF CHEMICAL PHYSICS, 142 (9), Art. N° 094308. | - |
crisitem.journal.issn | 0021-9606 | - |
crisitem.journal.eissn | 1089-7690 | - |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
p118.pdf Restricted Access | Published version | 4.27 MB | Adobe PDF | View/Open Request a copy |
SCOPUSTM
Citations
17
checked on Sep 2, 2020
WEB OF SCIENCETM
Citations
27
checked on Apr 23, 2024
Page view(s)
104
checked on Jun 23, 2022
Download(s)
100
checked on Jun 23, 2022
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.