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

A. V. Teplukhin; Теплухин А. В.

doi:10.31857/S0044466923040154

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

Authors: Teplukhin A.V.¹
Affiliations:
1. 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: Mathematical physics
URL: https://ruspoj.com/0044-4669/article/view/664867
DOI: https://doi.org/10.31857/S0044466923040154
EDN: https://elibrary.ru/IPOLXU
ID: 664867

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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

internal rotation, simulation, Monte Carlo, SAMC

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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