Inelastic neutron scattering of methyl tunnelling in isotopic mixtures of dibromomesitylene
(2011) In Chemical Physics Letters 509(1-3). p.20-24- Abstract
- In dibromomesitylene, only the methyl group denoted Me-2 and surrounded by two bromine atoms, is a quasi free rotor. In isotopic mixtures the Me-2 tunnelling gap is almost insensitive to variations in temperature and to isotopic dilution. The Me-2 hindering potential remains the same as in the pure material with a main component cos6 theta. Because there is no coupling between the methyl groups, dibromomesitylene provides an illustration of the 'Single Particle Model' in rotational tunnelling. An explanation is given why Density Functional Theory calculations fail to represent the characteristics of tunnelling produced by the Schrodinger equation. (C) 2011 Elsevier B.V. All rights reserved.
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- author
- Boukaoud, A. ; Meinnel, J. ; Boudjada, A. ; Juranyi, F. ; Carlile, Colin LU and Jeannin, O.
- organization
- publishing date
- 2011
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 509
- issue
- 1-3
- pages
- 20 - 24
- publisher
- Elsevier
- external identifiers
-
- wos:000291016700004
- scopus:79957715827
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2011.04.069
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Nuclear Physics (Faculty of Technology) (011013007)
- id
- 5403092b-6500-4592-8517-8f0bcf1845cd (old id 1986079)
- date added to LUP
- 2016-04-01 15:05:05
- date last changed
- 2022-01-28 04:26:35
@article{5403092b-6500-4592-8517-8f0bcf1845cd, abstract = {{In dibromomesitylene, only the methyl group denoted Me-2 and surrounded by two bromine atoms, is a quasi free rotor. In isotopic mixtures the Me-2 tunnelling gap is almost insensitive to variations in temperature and to isotopic dilution. The Me-2 hindering potential remains the same as in the pure material with a main component cos6 theta. Because there is no coupling between the methyl groups, dibromomesitylene provides an illustration of the 'Single Particle Model' in rotational tunnelling. An explanation is given why Density Functional Theory calculations fail to represent the characteristics of tunnelling produced by the Schrodinger equation. (C) 2011 Elsevier B.V. All rights reserved.}}, author = {{Boukaoud, A. and Meinnel, J. and Boudjada, A. and Juranyi, F. and Carlile, Colin and Jeannin, O.}}, issn = {{0009-2614}}, language = {{eng}}, number = {{1-3}}, pages = {{20--24}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{Inelastic neutron scattering of methyl tunnelling in isotopic mixtures of dibromomesitylene}}, url = {{http://dx.doi.org/10.1016/j.cplett.2011.04.069}}, doi = {{10.1016/j.cplett.2011.04.069}}, volume = {{509}}, year = {{2011}}, }