Application of Ab initio Principles for Prediction of Chemical Reactivity

Abstract

To simulate the behavior of a chemical reaction or unit operation, thermodynamic, kinetic or mechanistic information is necessary. Such data are usually obtained from direct experimental measurements, empirical correlations, or by estimation. Data can also be obtained from molecular simulation. Prediction of reaction rates from first principles allows comparisons between theory and experiment and hence determination of reaction mechanisms on the molecular level. This paper combines developments of quantum chemistry and computer algorithms to predict reaction rate constants based on transition state theory (TST).