Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
117 (2002), S. 1313-1319
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
On the basis of the recently determined low temperature crystal structure the lattice dynamics of 2-butyne and a single particle methyl rotational potential are calculated using pair potential parameters given by Williams in 1974 within the model of semirigid molecules. In the regime of lattice modes the existence of four methyl librational bands with significant dispersion can explain the measured density of states. The single particle librational energy obtained for the rotational potential from the Schrödinger equation of the methyl rotor coincides well with the mean librational band energy. The calculated single particle tunneling frequency is only 17% lower than observed in experiment. Similarly well the activation energy is reproduced. Although the pair potential parameters developed for aromatic compounds need some scaling they are useful for materials with triple bond carbons. © 2002 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1485729
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