MOLECULAR ORBITAL MODELING AND TRANSITION STATE THEORY IN GEOCHEMISTRY

Abstract

Fundamental to the understanding of geochemical phenomena is the accurate determination of viable chemical reactions and their rates. The accurate determination of the rate constants of underlying chemical reaction are needed by numerous other areas of science and engineering as well, and it is no coincidence that predicting rate constants has become a major goal of computational chemistry. In this chapter, we discuss the possible determination of these rate constants and mechanisms in the geosciences through molecular orbital (MO) calculations and transition state theory.