ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
In order to study the dynamical structure of a two-rotor molecule, such as acetone, as a function of temperature, conformational probability density distributions are computed by using three different approaches: the so-called current approach, the classical approach, and the quantum mechanical oscillator approach. It is found that the three procedures yield comparable results, at least at normal temperature (25°C), although the current and, especially, the classical approaches give rise to too sharp distributions when compared with the quantum mechanical results. Owing to its simplicity, the current approach may be used advantageously, and it is easily extendible to many-rotor systems. Finally, it is verified that deuteration does not affect appreciably the conformation.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290327
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