Course title
化学基礎   [Basic Chemistry]
Course category	technology speciality courses,ets.	Requirement		Credit	2
Department		Year	1～4	Semester	Spring
Course type	Spring	Course code	021805
Instructor(s)
阿部 穣里   [ABE Minori]
Facility affiliation	Graduate School of Engineering	Office		Email address

Course description

Theoretical and computational chemistry plays important roles in expecting or analyzing various chemical phenomenon or laboratory experiments. The winners of Nobel prize in chemistry in 2013 are working on this field. Today people think that chemistry is not only discussed from experiments but also theoretical simulations. In this lecture, I introduce quantum mechanics, an important rule for small particles and also basics in theoretical chemistry. We will consider how the quantum mechanics is used for chemical problems. Major discussions in chemistry are based on molecular electronic states. We will solve the Schrodinger equation for the electrons in atoms or molecules by hand or using a computer, which will help you to understand the theoretical chemistry world more deeply. I expect learners already have enough knowledge for classical mechanics in high school.

Expected Learning

Learners will understand the following points. (1) roles of theoretical chemistry (2) basic knowledge of quantum mechanics (3) electronic structure of atoms (4) electronic structure of molecules

Course schedule

In the beginning of each lecture, you have a small examination and you need to study beforehand every week. The problems and answers are opened in the internet. This course includes not only the lectures by the lecturer, but also includes discussions and presentations by students, experiments using a computer, and solving mathematical or physical-chemistry problems by hand. Please bring your note PC or smart phone. The lecturer will demonstrate some calculations using computational programs called Gaussian, GAMESS, Maple, and Maxima. 1st week: Introduction: Chemistry is mathematics! 2nd week: Review of classic mechanics in high school (equation of motion, circular motion) 3rd week: Bohr model, partial derivative 4th week: wave equation, nature of light and electron 5th week: Derivation of Schrodinger equation, nature of wave function 6th week: one-dimensional square well potential problem 7th week: two and three-dimensional square well potential problem 8th week: Schrodinger equation of Hydrogen atom 9th week: Schrodinger equation of Hydrogen atom, mathematical software 10th week: Multi-electronic atoms, electron configuration, spin 11th week:H2+ molecule, Linear combination of atomic orbital (LCAO) 12th week: Molecular orbital and chemical reaction 13th week: Preparation of mini-research 14th week: Preparation of mini-research and presentation 15th week: Presentation

Prerequisites

Students entering this course are expected to have enough knowledge of physics (especially classical mechanics and wave function) at high-school level.

Required Text(s) and Materials

Japanese text written by Nakata Munetaka “Ryoshi Kagaku Kihon no Kangaekata”

References

Physical Chemistry: A Molecular Approach by McQuarrie and Simon, University Science Books; 1 edition (July 1, 1997) etc

Assessment/Grading

Attitudes and mini-examinations (40%), twice reports (20% in each report), one presentation (20%). Late-coming more than 15 minutes equals to an absence of the class. You will fail to get your credit with more than twice absences of the classes.

Message from instructor(s)

I will do my best and make this course enjoyable and memorable for you. You can enjoy studying theoretical chemistry by getting over various mathematics and physics problems and computational simulations!

Course keywords

Computational chemistry, quantum mechanics, atom, molecule, electronic structure

Office hours

8th building ,room 571, Tokyo Metropolitan University, 1-1, Minami-Osawa, Hachioji, Tokyo

Remarks 1

Remarks 2

Related URL

http://www.comp.tmu.ac.jp/minoria/qc/qc_first.html

Lecture Language

Language Subject

Last update

3/27/2018 1:41:40 PM