Improved volume variable cluster model method for crystal-lattice optimization: effect on isotope fractionation factor.

ABSTRACT: The isotopic fractionation factor and element partition coefficient can be calculated only after the geometric optimization of the molecular clusters is completed. Optimization directly affects the accuracy of some parameters, such as the average bond length, molecular volume, harmonic vibrational frequency, and other thermodynamic parameters. Here, we used the improved volume variable cluster model (VVCM) method to optimize the molecular clusters of a typical oxide, quartz. We documented the average bond length and relative volume change. Finally, we extracted the harmonic vibrational frequencies and calculated the equilibrium fractionation factor of the silicon and oxygen isotopes. Given its performance in geometrical optimization and isotope fractionation factor calculation, we further

SUBMITTER: Wang YF 

PROVIDER: S-EPMC9124387 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature