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Statistical thermodynamics of hindered rotation from computer simulations.

Authors
Demchuk-E; Singh-H
Source
Mol Physics 2001 Apr; 99(8):627-636
NIOSHTIC No.
20021714
Abstract
Due to the nonlinearity of internal molecular coordinate space, comprehensive statistical mechanical treatment of polyatomic molecules presents a formidable theoretical problem where traditional statistics does not hold. Here we introduce a new theoretical approach to the hindered internal rotor problem, which relies on simulated statistics of microstates, rather than on first-principles calculations of the partition function. The concept links traditional statistical-mechanical thermodynamics to an authentic treatment of curvilinear descriptive statistics. The results are illustrated by classical molecular dynamics simulations.
Keywords
Thermodynamics; Simulation-methods; Statistical-analysis; Molecular-structure; Computers; Models; Mathematical-models
CODEN
MOPHAM
Publication Date
20010420
Document Type
Journal Article
Email Address
eed5@cdc.gov
Fiscal Year
2001
NTIS Accession No.
NTIS Price
Issue of Publication
8
ISSN
0026-8976
NIOSH Division
HELD
Source Name
Molecular Physics
State
WV
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