## 授業科目

物理化学（量子化学）【英語】

Ｐｈｙｓｉｃａｌ Ｃｈｅｍｉｓｔｒｙ （Ｑｕａｎｔｕｍ Ｃｈｅｍｉｓｔｒｙ）

## 担当者

後 水2

## 単位

2

## 到達目標

The followings are goals of this lecture for students, ① to understand the Hartree-Fock approximation that is the basis of the quantum chemical calculation and ② to understand the basics of the methodology to analyze and predict the molecular structure and the chemical reaction by the quantum chemical calculation. The students, who learned the Basic Physical Chemistry I, can learn the quantum chemistry in this subject.

## 授業内容

We can understand the property and the reactivity of the molecule considering the behavior of electrons on the basis of the quantum mechanics. In recent years, the development of the computer made it possible to accurately predict the property and the reactivity of the molecule by the quantum chemical calculation based on the quantum mechanics. The quantum chemical calculation is now indispensable as a research tool in both theoretical and experimental fields. The students can learn the basics of the quantum chemistry used in the research.

## 授業計画

1. Overview of quantum chemistry

2. Concept of quantization and basic principles of quantum mechanics

3. Schrödinger equation

4. Particle in the box, tunneling effect

5. Born - Oppenheimer approximation and wave function

6. Variational principle and secular equation

7. Hartree-Fock approximation

8. Basis sets

9. Outline of methodology of quantum mechanical calculation

10. Basic principles of orbital interaction

11. Molecular orbital and molecular structure

12. Molecular orbital and chemical reaction

13. Frontier orbital theory

14. Energy profile of chemical reaction

The students should prepare with the lecture materials uploaded to the "dotCampus", and also, review to make an image of the quantum world on your own. I want the students to make use of reference books to deepen their understanding.

## 授業運営

The lectures are given using a projector. Molecular structure, molecular orbital, molecular motion, and so on, are visualized by a graphic software to help the students to make their images.

## 評価方法

Evaluate on the basis of the assignment (30%) and the final exam (70%). The logical process to reach the solution and the grounds and the reasons that have resulted in such an answer are significant in the writing.

## オフィスアワー

At the room 219 in the building No. 6 after 13:30 on Friday. Questions etc. are accepted on the spot after the lecture.

## 使用書

Lecture materials are distributed.

## 参考書

P. W. Atkins, J. de Paula, R. Friedman,*Physical Chemistry: Quanta, Matter, and Change*,2nd Ed.,Oxford Univ. Press,2014

T. A. Albright, J. K. Burdett, M.-H. Whangbo,*Orbital Interactions in Chemistry*,2nd Ed.,Wiley-Interscience,2013