THEORY-AIDED MOLECULAR DESIGN
理工学部 - 物質生命理工学科
SML6570E
コース情報
担当教員: 南部 伸孝
単位数: 2
年度: 2024
学期: 秋学期
曜限: 金2
形式: 対面授業
レベル: 300
アクティブラーニング: あり
他学部履修: 不可
評価方法
出席状況
レポート
定期試験
定期試験期間中
小テスト等
詳細情報
概要
Two principal quantum theories (valence-bond (VB) theory and molecular orbital (MO) theory) of molecular electronic structure are introduced in this lecture; the starting point is the concept of the shared electron pair in valence-bond theory. We will see how to write the wavefunction for such a pair, and how it may be extended to account for the structures of a wide variety of molecules. The theory also introduced the concepts of sigma and pi bonds and hybridization which are widely used in chemistry. In the molecular theory, the concept of atomic orbital is extended to that of molecular orbital, which is a wavefunction that spreads over all the atoms in a molecule. This course corresponds to CP4.
目標
Learn the concept of VB theory and MO theory.
授業外の学習
[Preparation] (Time required: about 80 minutes for each session) Read the textbooks used in class. [Review] (Time required: about 110 minutes for each session) Review the exercises in class.
所要時間: 190 minutes
スケジュール
- Introduction
- Exact solutions to the Schrödinger equation?
- The way forward - assumptions and approximation
- Liner combination of atomic orbitals (LCAO) and the variational principle 1
- Liner combination of atomic orbitals (LCAO) and the variational principle 2
- Partial charges and bond orders 1
- Partial charges and bond orders 2
- Hückel theory 1
- Hückel theory 2
- Hückel theory 3
- Hückel theory 4
- Hückel theory 5
- Hybridisation 1
- Hybridisation 2 and symmetry
教科書
Roger Nix, "An Introduction to Molecular Orbital Theory," Queen Mary Univ. of London. Text used in this course is uploaded on my Moodle site in our university. See the site and download by oneself.
Atkin's Physical Chemistry (NINTH EDITION), Chapter 10.
著者: Peter Atkins and Julio de Paula
出版社: Oxford, 2010.
参考書
書籍情報はありません。