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Zhurnal Vychislitel'noi Matematiki i Matematicheskoi Fiziki, 2023, Volume 63, Number 4, Pages 667–677
DOI: https://doi.org/10.31857/S0044466923040154 (Mi zvmmf11542) 		 
Mathematical physics

Determining the height of energy barriers of the cyclohexene molecule using stochastic approximation

A. V. Teplukhin

Institute of Mathematical Problems of Biology – Branch of the Keldysh Institute of Applied Mathematics, Russian Academy of Sciences, 142290, Pushchino, Moscow oblast, Russia
DOI: https://doi.org/10.31857/S0044466923040154
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.
Key words: internal rotation, simulation, Monte Carlo, SAMC.
Received: 05.07.2022
Revised: 05.07.2022
Accepted: 15.12.2022
English version:
Computational Mathematics and Mathematical Physics, 2023, Volume 63, Issue 4, Pages 633–643
DOI: https://doi.org/10.1134/S0965542523040140
Bibliographic databases:
Document Type: Article
UDC: 519.856
Language: Russian
Citation: A. V. Teplukhin, “Determining the height of energy barriers of the cyclohexene molecule using stochastic approximation”, Zh. Vychisl. Mat. Mat. Fiz., 63:4 (2023), 667–677; Comput. Math. Math. Phys., 63:4 (2023), 633–643
Citation in format AMSBIB
\Bibitem{Tep23}
\by A.~V.~Teplukhin
\paper Determining the height of energy barriers of the cyclohexene molecule using stochastic approximation
\jour Zh. Vychisl. Mat. Mat. Fiz.
\yr 2023
\vol 63
\issue 4
\pages 667--677
\mathnet{http://mi.mathnet.ru/zvmmf11542}
\crossref{https://doi.org/10.31857/S0044466923040154}
\mathscinet{http://mathscinet.ams.org/mathscinet-getitem?mr=4594975}
\elib{https://elibrary.ru/item.asp?id=50502013}
\transl
\jour Comput. Math. Math. Phys.
\yr 2023
\vol 63
\issue 4
\pages 633--643
\crossref{https://doi.org/10.1134/S0965542523040140}
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