Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions

Abstract

Modeling of atmospheric/environmental mercury depletion reactions are finding increasing importance as it is an effective tool to understand the origin of increased mercury level in the environment over the period of the last two decades. Quantum-chemical methods could play an important role in such modeling. In the present review, we have introduced the applications of various quantum-chemical techniques to investigate the kinetics and thermodynamic properties of such reactions. These approaches involve high-level structural analysis techniques (quantum-chemical) to analyze the structural properties of various reactive ingredients. The results obtained through such computations are used to generate desired kinetic and thermodynamic properties. Their relevance in modeling various mercury depletion reactions are discussed by comparison with the available experiments.