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Rotational dynamics of methyl groups in durene: A crystallographic, spectroscopic, and molecular mechanics investigation

Abstract:

Neutron powder diffraction measurements of perdeutero durene in the temperature range from 1.5 K to 290 K have been performed. The lowest temperature structure is the starting point for calculations of the methyl group tunneling and librational dynamics. Ab initio methods and atom-atom potentials are used to determine rotational single particle and coupling potentials. Tunneling splittings and librational bands are calculated by numerical solution of Schrödinger's equation for a system of man...

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Publication status:
Published

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Publisher copy:
10.1063/1.478137

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Sub department:
Condensed Matter Physics
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS More from this journal
Volume:
110
Issue:
1
Pages:
516-527
Publication date:
1999-01-01
DOI:
ISSN:
0021-9606
Language:
English
Pubs id:
pubs:66365
UUID:
uuid:0d59b75a-d627-4956-983b-34164d4c2077
Local pid:
pubs:66365
Source identifiers:
66365
Deposit date:
2012-12-19

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