Email this article Determining the Height of Energy Barriers of the Cyclohexene Molecule Using Stochastic Approximation
- Authors: Teplukhin A.V.1
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Affiliations:
- Institute of Mathematical Problems of Biology—Branch of the Keldysh Institute of Applied Mathematics, Russian Academy of Sciences
- Issue: Vol 63, No 4 (2023)
- Pages: 667-677
- Section: МАТЕМАТИЧЕСКАЯ ФИЗИКА
- URL: https://journals.rcsi.science/0044-4669/article/view/136170
- DOI: https://doi.org/10.31857/S0044466923040154
- EDN: https://elibrary.ru/IPOLXU
- ID: 136170
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Abstract
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.
Keywords
About the authors
A. V. Teplukhin
Institute of Mathematical Problems of Biology—Branch of the Keldysh Institute of Applied Mathematics, Russian Academy of Sciences
Author for correspondence.
Email: tepl@impb.ru
142290, Pushchino, Moscow oblast, Russia
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