ADVENTURES OF QUANTUM CHEMISTRY IN THE REALM OF INORGANIC CHEMISTRY

Abstract

Recent improvements in the design of faster and more efficient algorithms have placed powerful computational quantum chemistry tools in the hands of all chemists. ab initio and density functional calculations are routinely performed by non-specialists in the field. These computational tools have nowadays become as useful to the bench chemist as spectrometers and vacuum lines. The impact of modern computational technology in the advancement of inorganic chemistry is outlined herein. Attempts have been made to present only the background information required to appreciate the general features of the computational quantum chemical techniques available and the types of chemical problems that can be reasonably solved in the growing field of quantum inorganic chemistry. It should be stressed that quantum chemical calculations assist experimental studies by accurately predicting chemical behavior. This is why a blend of theory and experiment must be effectively employed to solve a variety of difficult problems encountered in modern chemical research.