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Statistical thermodynamics of hindered rotation from computer simulations

✍ Scribed by DEMCHUK, EUGENE; SINGH, HARSHINDER

Book ID
121261764
Publisher
Taylor and Francis Group
Year
2001
Tongue
English
Weight
795 KB
Volume
99
Category
Article
ISSN
0026-8976

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## Abstract A method of statistical estimation is applied to the problem of one‐dimensional internal rotation in a hindering potential of mean force. The hindering potential, which may have a completely general shape, is expanded in a Fourier series, the coefficients of which are estimated by fitti

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It is demcnstrated that a finite dimensional representation of the hamiltonian of a hindered rotator can be used toget reasonably accurate values of thermodyn;lmic properties, e.g., the specific heat of an assembly of such rotators. It is known that there is a large differencz between the classical