Theory and Calculation of Nontraditional Stable Isotope Fractionation

This paper conducts processing on isotope anharmonic effect with molecular dynamics method and Monte Carlo method based on path integration. It introduces the theoretical calculation method of pressure effect, and finally the nuclear volume effect and its theoretical calculation method, stressing that the nuclear volume effect is an important part of isotopic studies of heavy metals in the future. This paper makes an analysis on the equilibrium fractionation theory based on simple harmonic approximation.

New theoretical insights into the reaction kinetics of toluene and hydroxyl radicals

This work provides theoretical insights into the kinetics of toluene + OH, focusing on the anharmonic effect and the accuracy of barrier heights.

Study of anharmonicity in pure and doped InSe by Raman scattering

With the help of temperature dependence, Raman scattering anharmonic effect of various modes of layered semiconductor InSe over temperature range of 20–650 K has been studied. It was found that with an increase in temperature, anharmonicity will increase. Two and three phonons coupling with optical phonon, are used to describe temperature-induced anharmonicity in the linewidth of Raman modes. It was found that the temperature variation of the phonon parameter can be accounted for well by the cubic term in anharmonic model. To describe line-center shift of Raman modes, a model not considering independently cubic and quartic anharmonicity was used. A similar study has been done for InSe doped with different concentration of GaS dopant. The result of temperature study of InSe doped with GaS revealed that in this case anharmonicity increases with an increase in dopant and an increase in temperature.