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http://hdl.handle.net/1942/23319
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DC Field | Value | Language |
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dc.contributor.author | MORINI, Filippo | - |
dc.contributor.author | Watanabe, Noboru | - |
dc.contributor.author | Kojima, Masataka | - |
dc.contributor.author | DELEUZE, Michael | - |
dc.contributor.author | Takahashi, Masahiko | - |
dc.date.accessioned | 2017-03-08T08:26:16Z | - |
dc.date.available | 2017-03-08T08:26:16Z | - |
dc.date.issued | 2017 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, 146(9) (Art N° 094307) | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/1942/23319 | - |
dc.description.abstract | We report an electron momentum spectroscopy study of vibrational effects on the electron momentum distributions of the outer valence orbitals of adamantane (C10H16). The symmetric noncoplanar (e, 2e) experiment has been carried out at an incident electron energy of 1.2 keV. Furthermore, theoretical calculations of the electron momentum distributions with vibrational effects being involved have been performed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of the complex nature of the vibrational structure of this large molecule, both approaches provide overall quantitative insights into the results of the experiment. Comparisons between experiment and theory have shown that ground state nuclear dynamics appreciably affects the momentum profiles of the 7t2, {2t1+3e}, and {5t2+5a1} orbitals. It has been demonstrated that changes in the momentum profiles are mainly due to the vibrational motions associated with the CH bonds. | - |
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-Aids for Scientific Research (A) (No. 25248002) and (B) (No. 15H03761) and Challenging Exploratory Research (Nos. 25620006 and 15K13615). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation, Flanders (FWO) and the Flemish Government, department EWI. | - |
dc.language.iso | en | - |
dc.rights | Published by AIP Publishing. | - |
dc.subject.other | electron momentum spectroscopy; born-Oppenheimer molecular dynamics; molecular vibrations; momentum space quantum mechanics; density functional theory | - |
dc.title | Influence of molecular vibrations on the valence electron momentum distributions of adamantane | - |
dc.type | Journal Contribution | - |
dc.identifier.issue | 9 | - |
dc.identifier.volume | 146 | - |
local.format.pages | 10 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | Morini, F (reprint author), Hasselt Univ, Ctr Mol & Mat Modelling, Agoralaan Gebouw D, B-3590 Diepenbeek, Belgium. Hasselt Univ, Ctr Mol & Mat Modelling, Agoralaan Gebouw D, B-3590 Diepenbeek, Belgium. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
local.bibliographicCitation.artnr | 094307 | - |
local.type.programme | VSC | - |
dc.identifier.doi | 10.1063/1.4977060 | - |
dc.identifier.isi | 000397312800049 | - |
item.contributor | MORINI, Filippo | - |
item.contributor | Watanabe, Noboru | - |
item.contributor | Kojima, Masataka | - |
item.contributor | DELEUZE, Michael | - |
item.contributor | Takahashi, Masahiko | - |
item.validation | ecoom 2018 | - |
item.fullcitation | MORINI, Filippo; Watanabe, Noboru; Kojima, Masataka; DELEUZE, Michael & Takahashi, Masahiko (2017) Influence of molecular vibrations on the valence electron momentum distributions of adamantane. In: JOURNAL OF CHEMICAL PHYSICS, 146(9) (Art N° 094307). | - |
item.accessRights | Open Access | - |
item.fulltext | With Fulltext | - |
crisitem.journal.issn | 0021-9606 | - |
crisitem.journal.eissn | 1089-7690 | - |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
ADAM_S4.pdf | Peer-reviewed author version | 2.33 MB | Adobe PDF | View/Open |
Influence of molecular.pdf | Published version | 5.73 MB | Adobe PDF | View/Open |
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