スペクトル化学研究センター
Lecturers:Jun Okabayashi (1st part) and Prof. Tsukuda (2nd part)
(Department of ChemistryResearch Center for Spectrochemistry
Schedule:
First part: April 5, 19, 27, May 10 by A. Prof. Okabayashi
Second part: May 17, 24, 31 by Prof. Tsukuda
Every Tuesday 10:25-11:55 (90 min.)
Place:online



This lecture aims to understand the electronic and magnetic structures of functional materials. The students can learn the principles of several kinds of spectroscopies and how interpret the spectra to deduce the physics and chemistry. Interesting properties of novel functional materials from the view points of physics and chemistry are also introduced and discussed.

Evaluation: The students have to submit the reports for both Prof. Okabayashi (1st part) and Prof. Tsukuda (2nd part) in order to obtain a credit of this course (important !). As for the 1st part (4 weeks; Okabayashi), the students have to submit the report with answering for at least ten questions (Grade C is guaranteed. The final deadline for report submission is the "end of June" strictly. Comments, questions, and discussions are welcome !

Topics: Theory of electronic structures
hand out document #1 report #1 (April 5)
PWD is required. (hint: end of this URL)

・Molecular orbitals (MO) of H2+ molecules (分子軌道法)
・Valence bond (VB) (Heitler-London) method for H2 molecules (原子価結合法)
・Hartree-Fock approximation
・Local density approximation(LDA, 局所密度近似)
・Configuration interaction approach(CI, 配置間相互作用)
・Super-exchange interaction(超交換相互作用)
・Goodenough-Kanamori rule
・Double-exchange interaction (二重交換相互作用)
・Surface states and impurity states (表面準位と不純物準位)


Topics: Ligand-field theory
hand out document #2 report #2 (April 19)

・Term symbol for p2 and d2 electron systems (項) 
・Multiplet (多重項)
・Symmetry representation, A1, A2, B1, B2, E, T1, and T2
・LS coupling (LS結合)
・Ligand field theory (配位子場の理論)Derivation of 10Dq
・Electronic states of dn systems
・Tanabe-Sugano diagram (田辺菅野ダイアグラム) Related youtube
・How to use Tanabe-Sugano diagram (田辺菅野ダイアグラムの使い方)
・One-electron and many-electron systems(一電子系と多電子系)


Topics: Spectroscopies for investigating electronic structures
hand out document #3 report #3 (April 26)
hand out document #4 report #4 (May 10)

・Angular overlap model (角重なりモデル)Related youtube
・Dirac equation for hydrogen atom (Dirac方程式による水素原子エネルギー)Related note
・Synchrotron radiation (放射光)Related youtube
・Principle of photoelectron spectroscopy (光電子分光)
・XAFS and EXAFS (ザフス、エグザフス) Related page
・Interpretation of XPS and XAFS spectra
・Interpretations of spectra: XPS, XAFS
・Principle of Mossbauer spctrometry
・Principle of x-ray magnetic circular dichroism (XMCD)
・Wigner-Eckart theorem
・Some topics using spectroscopies for chemistry and physics in solids




Questions and Answer:
Q. Can I submit the reports in Japanese ?
A. Yes, OK.

Q. Is it possible to submit the reports in e-mail or intra-post system 'Gakunai-bin' ?
A. Yes, OK. Anyway, final deadline of my part is End of June. After that, I cannnot recieve the reports because I submit the grade to the office. But, do not send photos of your hand writing reprots. If so, please send original copy by postal mail.




References and recommended books for students:
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
Attila Szabo and Neil S. Ostlund (Dover Books on Chemistry) \2,293.
You can learn the basic concepts of Hartree-Fock approximation, configuration interaction, Green function, and how to use Feynman diagram, explicitly. I also learned from this book when I was a graduate student. This book is translated in Japanese and published from UTokyo Press.

Introduction to Quantum Mechanics with Applications to Chemistry
Linus Pauling and E.B. Wilson (Dover Books on Chemistry) \2,222.
This book is very famous for learning Molecular orbital theory.

Introduction to Quantum Mechanics with Applications to Chemistry
Daniel C. Harris and Michael D. Bertolucci (Dover Books on Chemistry) \2,690.
If you want to learn point group theory from a chemist's view and the application for vibrational spectroscopy, this book is very nice. I could not support the vibration spectroscopy in this class, which is discussed in this book.

Solid State Physics
Giuseppe Grosso and Giuseppe Pastori Parravicini (Academic Press) \10,000.
This is my most favorite book for solid state physics. You can learn all area of solid state physics deeply using teh descriptions by Green functions. You can borrow this book in the Chemistry library. I recommended as a library book. Japanese version is also published from Yoshioka-shoten (See below).


References and recommended books for Japanese students:

磁気工学の基礎I, II  太田恵造(共立出版)
量子力学の基礎、磁性の基礎が丁寧に解説されており、とてもすばらしい名著。磁性研究者の多くが絶賛している(少なくとも私の身近では)。

物質の対称性と群論  今野豊彦 (共立出版)
点群や配位子場理論について丁寧に解説されており、役に立つ。群論をマスターしたい人へのコメントとして、必ず自分の手で計算し、オリジナルノートを作ることがよいと思います。本を読んだだけで群論を理解できる人はいないでしょう。

金属錯体の現代物性化学 (錯体化学会選書)  山下正廣, 小島憲道 (三共出版)
本講義の主題の一つである3d電子系配位子場理論と錯体化学についての基礎と応用を理解できる。

固体物理学〈上中下〉 (物理学叢書)  G. グロッソ, G.P. パラビチニ (吉岡書店)
目から鱗! この本を徹底的に理解すれば、固体物理学は完璧でしょう。Amazonでも全て星5つのすばらしい本。特に、最初にグリーン関数(レゾルベント)を定義して、自己エネルギー、プラズモン、半導体の不純物準位、近藤効果、超伝導を説明できることに感動した。 

点群や配位子場の計算に興味のある人へ (B1,B2向けノート by J.O.)