Software news and updates chimera:a software tool for reaction rate calculations and kinetics and thermodynamics analysis

摘要

This article presents and overviews the CHIMERA program package,which provides a user-friendly graphical interface between quantum chemistry and chemical kinetics programs.CHIMERA facilitates calculations of rate constants for gas-phase reactions using transition state and Rice-Ramsperger-Kassel-marcus theories.The program includes computational modules for simulation of gas-phase kinetics usig simplified reactor models andfor computation of chemical equilibria.The review includes a description of the theory implemented in the code,the program description,the general strategy of calculations using CHIMERA,and illustrative examples of the program application.