Apu Initio Law - Apu Initio Law

Japanese: アプ・イニシオ法 - あぷいにしおほう
Apu Initio Law - Apu Initio Law

...the branch of natural science that studies the synthesis, analysis, elucidation of the structure and properties of the substances that make up the things around us, ourselves, the Earth we live on, and the universe that extends beyond the Earth, as well as the reactions between substances. Chemistry deals with both simple substances and compounds, but in both cases, it often deals with substances that have a relatively uniform composition. Because the subject matter is extremely broad, it is convenient to think of chemistry as being divided into several fields. The most common classification is into five fields based on the subjects and methods of chemistry: physical chemistry, organic chemistry, inorganic chemistry, biochemistry, and applied chemistry.

From [Quantum Chemistry]

…In 1964, Fukui discovered that the symmetry of the frontier orbitals is an important factor in determining reactivity, and in 1965, Robert Burns Woodward (1917-79) and Roald Hoffman (1937- ) demonstrated that stereospecific reactions can be explained in a unified manner by orbital symmetry, and the law of orbital symmetry was established.
[Ab initio method]
To calculate the electronic state of molecules using quantum mechanics, except for diatomic molecules, semi-empirical methods that incorporate empirical parameters were mainly used. Since the 1960s, with the development of computers, ab initio methods that do not use any empirical parameters at all and use quantum mechanics from the beginning (ab initio is Latin for "from the beginning") have become the norm, and the reliability of the calculations has improved.

*Some of the terminology that refers to the "a b initio method" is listed below.

Source | Heibonsha World Encyclopedia 2nd Edition | Information

Japanese:

…われわれの身のまわりのもの,われわれ自身,われわれの住みかである地球,その地球の外に広がる宇宙,これらを構成する物質の,合成,分析,構造や性質の解明,さらには物質相互の間の反応を研究する自然科学の一部門。化学では単体も化合物も扱うが,どちらの場合も比較的単一な組成をもつ物質を扱う場合が多い。その対象がきわめて広範なので,化学をいくつかの分野に分けて考えるのが便利である。最も一般的な分類は,物理化学,有機化学,無機化学,生物化学,応用化学の対象・方法別の5分野への分類である。…

【量子化学】より

…1964年福井はフロンティア軌道の対称性が反応性を決める重要な因子であることを発見し,65年にはウッドワードRobert Burns Woodward(1917‐79)およびホフマンRoald Hoffman(1937‐ )は立体特異性反応が軌道の対称性で統一的に説明できることを示し,軌道対称性保持の法則が確立した。立体特異性
[アプイニシオ法]
 量子力学を使って分子の電子状態を計算するには,二原子分子を除いては,経験的なパラメーターをとり入れた半経験的方法がおもに用いられていた。1960年代以降になると,コンピューターの発達に伴い,経験的パラメーターをまったく用いず,初めから(アプイニシオab initioは〈初めから〉という意のラテン語)量子力学を使って計算するアプイニシオ法がおもに用いられるようになり,計算の信頼度が向上した。…

※「アプ・イニシオ法」について言及している用語解説の一部を掲載しています。

出典|株式会社平凡社世界大百科事典 第2版について | 情報

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