Fundamentals of the Analysis Tools
The concept of molecular orbitals (MO’s) is of central importance in theoretical chemistry and is widely used by not only theoreticians but by experimentalists for understanding the electronic structures of molecules. In this chapter, simple bases or esse
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Theoretical Chemistry for Experimental Chemists Pragmatics and Fundamentals
Theoretical Chemistry for Experimental Chemists
Kazuyoshi Tanaka
Theoretical Chemistry for Experimental Chemists Pragmatics and Fundamentals
123
Kazuyoshi Tanaka Fukui Institute for Fundamental Chemistry Kyoto University Kyoto, Japan
ISBN 978-981-15-7193-0 ISBN 978-981-15-7195-4 https://doi.org/10.1007/978-981-15-7195-4
(eBook)
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Preface
Theoretical chemistry is a branch of chemistry which treats molecules and polymers with the aid of quantum mechanics or more briefly quantum chemistry. It has long been a playground for theoretical chemists and has been considered not to provide satisfactory calculation results with chemical precision although it can afford fundamental and crucial concepts. From 1990s, however, theoretical chemistry has gradually been acquiring reliance of experimental chemists due to considerable improvement in actual calculation method in theoretical chemistry and development of computers. Nevertheless, usefulness of today’s theoretical chemistry seems to be still unfamiliar to general experimental chemists in general. There have been published indeed plenty of good monographs and reviews on the theoretical chemistry but those are more or less for theoretical chemists themselves or trainees of this field, and not necessarily for experimental chemists. This may cause some indigestion of theoretical chemistry to the experimental chemists who are actually in need of using this “tool” for interpretation of their results, design of molecular reactions, and/or fabrication of molec
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