Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
110 (1999), S. 516-527
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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 many coupled methyl groups. High-resolution inelastic neutron scattering measurements of methyl tunneling and molecular vibrations have been repeated, the tunneling results resolving an inconsistency with earlier NMR work. Quantum molecular dynamics provide a stringent test of the numerical methods and the data are ultimately well reproduced. These results are also discussed in the context of optical measurements of dye molecules in a host lattice of durene. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.478137
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