Journal article
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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Bibliographic Details
- Journal:
- JOURNAL OF CHEMICAL PHYSICS
- Volume:
- 110
- Issue:
- 1
- Pages:
- 516-527
- Publication date:
- 1999-01-01
- DOI:
- ISSN:
-
0021-9606
Item Description
- 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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- Copyright date:
- 1999
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