Determining the Height of Energy Barriers of the Cyclohexene Molecule Using Stochastic Approximation

The Monte Carlo method (stochastic approximation) is used for calculating the relative values of density of the states of the cyclohexene molecule in the space of Cremer–Pople coordinates. Using this data, the heights of the energy barriers separating the molecule stereoisomers are estimated.

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Bibliographic Details
Published in:Computational mathematics and mathematical physics 2023-04, Vol.63 (4), p.633-643
Main Author: Teplukhin, A. V.
Format: Article
Language:English
Subjects:
Approximation
Computational Mathematics and Numerical Analysis
Cyclohexene
Mathematical analysis
Mathematical Physics
Mathematics
Mathematics and Statistics
Monte Carlo simulation
Stereoisomerism
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Description
Summary:The Monte Carlo method (stochastic approximation) is used for calculating the relative values of density of the states of the cyclohexene molecule in the space of Cremer–Pople coordinates. Using this data, the heights of the energy barriers separating the molecule stereoisomers are estimated.
ISSN:0965-5425
1555-6662
DOI:10.1134/S0965542523040140