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 molecular devices. This is perhaps due to somewhat a touch of
closed mood and jargons included in such monographs. Also, the ordinary experimental chemists are usually busy in their own research and may not be able to
spend much time to learn detailed theoretical chemistry from the beginning. But in
these days theoretical chemistry is getting to be more and more effective and even
indispensable means as one of the essential instrumental analyses with using personal computer, work station, and so on.
Considering these points this monograph has been written so as to provide
pragmatic prescriptions, which would be of assistance to experimental chemists
who like to attempt to utilize theoretical chemistry for their experimental researches. The author hopes that experimental chemists eventually get accustomed to
actual utilization of theoretical chemistry or computational chemistry in a pragmatic
sense through this monograph.
v
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 molecular devices. This is perhaps due to somewhat a touch of
closed mood and jargons included in such monographs. Also, the ordinary experimental chemists are usually busy in their own research and may not be able to
spend much time to learn detailed theoretical chemistry from the beginning. But in
these days theoretical chemistry is getting to be more and more effective and even
indispensable means as one of the essential instrumental analyses with using personal computer, work station, and so on.
Considering these points this monograph has been written so as to provide
pragmatic prescriptions, which would be of assistance to experimental chemists
who like to attempt to utilize theoretical chemistry for their experimental researches. The author hopes that experimental chemists eventually get accustomed to
actual utilization of theoretical chemistry or computational chemistry in a pragmatic
sense through this monograph.
v