A Framework for Theoretical Chemistry

Abstract

For decades, the presuppositions of pioneer quantum mechanics have served as paradigms for theoretical chemistry. Numerical quantum chemistry has become the natural way of looking at problems for most theoretical chemists. As stressed by Ludwik Fleck (1935) and Thomas S. Kuhn (1962), a paradigm on the one hand acts as a method by means of which facts are observed, interpreted and organized. On the other hand every paradigm acts also like a blinder. The snag is that the rules imposed by a paradigm are implicit and not recognized as tentative working hypotheses. In contemporary chemistry, the rules of pioneer quantum mechanics operate automatically, and a good theoretical chemist has become a person who feels that he is doing the obvious thing when using pioneer quantum mechanics to solve a chemical problem.