Determining the Height of Energy Barriers of the Cyclohexene Molecule Using Stochastic Approximation
Teplukhin A.
Resumo
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.