The model of atoms and molecules ； 3D C.G. on function

Mar. 1 1992

Kiyoshi Takagi

Ⅰ Preface

In Apr. 1987 on the campus, the faculty of liberal arts and sciences of Nihon Univ. cherry blossoms being in full bloom, by professor Kenichi Fukui, a Nobel-prize winner in chemistry last autumn, was given the memorial lecture sponsored by the Chemical Society of Japan.

In this lecture, he referred to the insight that the process of chemical response between the atoms and the molecules generally able to be showed visually by the animation on computer graphics.

There were some before that, and afterward many presentations on graphics by personal computer have been done on the information science by computer at the assembly in chemical society.

The utilizing computer on the branch in chemistry have been done in the technological calculations, for example Dictionary of π- ELECTRON CALCULATIONS by C.A.Coulson,F.R.S and A.Streitwieser Jr.

In Japan, many studies have been published in this branch as well.

The orbital giving account here it is of common knowledge have been estimated approximately by the ground state and the excited state of H atom.

The model of atoms and molecules graphics has been made by the orbital from 1s to 3p, and hybrid orbital; Hydrogen-Like atom.

In this paper, only 3D C.G. on function for bond location of atom, the configuration allowed combination of atomic orbital has been displayed by HITACHI B-16 personal computer GS-BASIC.

Ⅱ The mathematically simpler methods of wave mechanics

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Ⅲ The shape of the orbital and the program

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Ⅳ The graphics of the molecules

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Ⅴ In conclusion

　　The image that the orbital is taken on the display is just like the electron in the atom moving the real orbital. Further, watching the some graphics of molecular models, they are built up keeping balance special are recognized.

These originate in the fundamental principle of being physical world.

I hope this will be of help to you recognizing the nature. On this paper the explanation of the BASIC-programs are omitted.

At the end I’m grateful to Mr. M. Ishiduka the teacher in mathematics department of Tochigi High School read through this paper.

< Bibliographies >

1. GERHARD HERZBERG, Atomic Spectra and Atomic Structure ( Dover, 2nd Ed. 1944 ) in Japanese

2. W.HEITLER, Elementary Wave Mechanics ( Oxford, 1956 ) in Japanese

3. JOHN C. SLATER, Quantum Theory of Matter ( McGraw-Hill, 1951 ) in Japanese

4. LINUS PAULING and E.BRIGHT WILSON Jr. Introduction to Quantum Mechanics with Applications to Chemistry （ McGraw-Hill, 1935 ） in Japanese

5. LINUS PAULING, The Nature of the Chemical Bond ( Cornel Univ. Press, 1960 ) in Japanese

6. C.A.COULSON,F,R,S and A.STREITWIESER Jr. Dictionary of π – electron Calculations ( Pergamon Press, 1st ED, 1965 )

7. N.V.RIGGS, Quantum Chemistry ( The Macmillan Co.London, 1969 )

8. 福井謙一、化学反応と電子の軌道　（　丸善、1976　）

9. 野崎明弘編、生き生きパソコン　（　三省堂、1990　）