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Classical and quantum mechanical calculations of conformational probability density distributions. Two‐rotor molecules
Author(s) -
Smeyers Yves G.,
HernándezLaguna A.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290327
Subject(s) - rotor (electric) , quantum , rigid rotor , probability density function , molecule , current (fluid) , probability distribution , function (biology) , physics , chemistry , statistical physics , quantum mechanics , mathematics , thermodynamics , statistics , evolutionary biology , biology
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.