Chapter 1
Introduction
Abstract Herein the whole concept of this monograph and guide to each chapter are
to be described at first. Emphasis will be put on the pragmatic aspects of theoretical
chemistry that would hopefully be of help to experimental chemists in digestions and
analyses of the experimental results, in suggestions toward the molecular design, in
extraction of unknown but valuable properties of molecules, in planning of novel
chemical reactions, and so on.
Keywords Theoretical-chemistry calculations · Computational chemistry ·
Theoretical-calculation methods · Electronic-structure analyses · Computational
softwares
In this chapter, the background and aims of this monograph are first described. This
monograph is intended to give tangible and active application aspects that can be
drawn from theoretical chemistry particularly to the experimental chemists who are
developing new materials and/or searching for novel properties of materials they
handle. The focusing points are to show that these theoretical-chemistry calculations
can actually help understandings of a variety of chemical phenomena including
chemical reactivities and plenty of electronic properties of materials in the bottom-up
manners.
Along with the above viewpoint, this monograph starts from the demonstration
of utilization of the electronic-structure analyses toward such various directions, so
that the readers will be able to understand fertile and ample potentials of theoretical
chemistry adaptable to their own problems, especially without suffering from parade
of “complex formulae”. The actual plan of this monograph is as follows:
In Chap. 2, actual examples out of the theoretical calculation including the most
stable molecular structures, their electronic structures and properties, and analyses of
chemical reactions are afforded at first. Simple theoretical backgrounds for specific
properties are to be adequately supplemented in this chapter.
In Chap. 3, basic background for computational chemistry is to be given. The
readers are encouraged to read this chapter upon necessity so as to obtain general
idea and terminologies in theoretical chemistry. Explanations of several theoreticalcalculation methods based on the Hartree-Fock molecular orbital theory, the post
Hartree-Fock theory, and the density functional theory are involved in this chapter.
© Springer Nature Singapore Pte Ltd. 2020
K. Tanaka, Theoretical Chemistry for Experimental Chemists,
https://doi.org/10.1007/978-981-15-7195-4_1
1
Introduction
Abstract Herein the whole concept of this monograph and guide to each chapter are
to be described at first. Emphasis will be put on the pragmatic aspects of theoretical
chemistry that would hopefully be of help to experimental chemists in digestions and
analyses of the experimental results, in suggestions toward the molecular design, in
extraction of unknown but valuable properties of molecules, in planning of novel
chemical reactions, and so on.
Keywords Theoretical-chemistry calculations · Computational chemistry ·
Theoretical-calculation methods · Electronic-structure analyses · Computational
softwares
In this chapter, the background and aims of this monograph are first described. This
monograph is intended to give tangible and active application aspects that can be
drawn from theoretical chemistry particularly to the experimental chemists who are
developing new materials and/or searching for novel properties of materials they
handle. The focusing points are to show that these theoretical-chemistry calculations
can actually help understandings of a variety of chemical phenomena including
chemical reactivities and plenty of electronic properties of materials in the bottom-up
manners.
Along with the above viewpoint, this monograph starts from the demonstration
of utilization of the electronic-structure analyses toward such various directions, so
that the readers will be able to understand fertile and ample potentials of theoretical
chemistry adaptable to their own problems, especially without suffering from parade
of “complex formulae”. The actual plan of this monograph is as follows:
In Chap. 2, actual examples out of the theoretical calculation including the most
stable molecular structures, their electronic structures and properties, and analyses of
chemical reactions are afforded at first. Simple theoretical backgrounds for specific
properties are to be adequately supplemented in this chapter.
In Chap. 3, basic background for computational chemistry is to be given. The
readers are encouraged to read this chapter upon necessity so as to obtain general
idea and terminologies in theoretical chemistry. Explanations of several theoreticalcalculation methods based on the Hartree-Fock molecular orbital theory, the post
Hartree-Fock theory, and the density functional theory are involved in this chapter.
© Springer Nature Singapore Pte Ltd. 2020
K. Tanaka, Theoretical Chemistry for Experimental Chemists,
https://doi.org/10.1007/978-981-15-7195-4_1
1