Theoretical Chemistry: Advances and Perspectives

In a sense, theoretical chemistry has existed as long as scientists have tried to understand chemical phenomena. However, it has been only recently that theoretical chemistry has grown into a mature field. Three developments, all relatively recent, have spurred this growth. First, at the end of the nineteenth century the foundations of statistical mechanics were laid. As a result, the bulk properties of chemical systems could be calculated from their microscopic dynamics. Second, during the first third of the twentieth century, quantum mechanics was developed, giving a satisfactory theory for the microscopic dynamics of chemical systems. Finally, in the past two decades, fast electronic computers have made accessible the full richness of quantum and statistical mechanics for the theoretical description of complex chemical systems.