GAZI UNIVERSITY INFORMATION PACKAGE - 2019 ACADEMIC YEAR

COURSE DESCRIPTION

THEORETICAL CHEMISTRY/6121304

Course Title:	THEORETICAL CHEMISTRY
Credits	3	ECTS	7.5
Semester	1	Compulsory/Elective	Elective

COURSE INFO

-- LANGUAGE OF INSTRUCTION

Turkish

-- NAME OF LECTURER(S)

Instructor Yavuz Dede

-- WEB SITE(S) OF LECTURER(S)

http://websitem.gazi.edu.tr/site/dede

-- EMAIL(S) OF LECTURER(S)

dede@gazi.edu.tr

-- LEARNING OUTCOMES OF THE COURSE UNIT

Understanding the current methods of quantum (theoretical/computational) chemistry and its approaches used in solving problems of chemical interest.
Establishing relationships between the basic principles of quantum mechanics, calculation techniques, and electronic structure.
Preparation for utilization of molecular modeling in graduate studies.

-- MODE OF DELIVERY

The mode of delivery of this course is Face to face

-- PREREQUISITES AND CO-REQUISITES

There is no prerequisite or co-requisite for this course.

-- RECOMMENDED OPTIONAL PROGRAMME COMPONENTS

There is no recommended optional programme component for this course.

--COURSE CONTENT
1. Week	Comparison of Newtonian and quantum mechanics; scope of theoretical chemistry and current trends
2. Week	Introduction to current techniques, designing computation environment in computational chemistry
3. Week	Molecular mechanics calculations
4. Week	Solution approaches to Schrödinger equation; semi-empirical methods
5. Week	Hückel Method
6. Week	Electron spin
7. Week	Hartree and Hartree-Fock methods, electron correlation problem
8. Week	Applications of Hartree-Fock method
9. Week	Basis sets
10. Week	Potential energy surface analysis in single-coordinate, 2H - H2 problems, different spin surfaces
11. Week	Midterm exam
12. Week	Frequently used modern calculation techniques and examples from the current literature
13. Week	Density functional theory, concepts
14. Week	Density functional theory, applications
15. Week
16. Week

-- RECOMMENDED OR REQUIRED READING

Jensen, F., Introduction to Computational Chemistry, 2nd ed.; J. Wiley, 2006. Cramer, C. J., Essentials of computational chemistry : Theories and models. 2nd ed.; J. Wiley, 2004. Salem, L., Electrons in Chemical Reactions: First Principles. J. Wiley, 1982. Pilar, F. L., Elementary Quantum Chemistry, 2nd ed.; Dover Publications, 2001. Lowe, J. P.; Peterson, K., Quantum Chemistry, 3rd ed.; Academic Press, 2005. Foresman, J. B.; Frisch, A., Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian, 2nd ed.; Gaussian Inc. 1996.

-- PLANNED LEARNING ACTIVITIES AND TEACHING METHODS

Lecture, Question & Answer, Demonstration, Drill - Practise

-- WORK PLACEMENT(S)

none

-- ASSESSMENT METHODS AND CRITERIA

	Quantity	Percentage
Mid-terms	1	40
Assignment	0	0
Exercises	0	0
Projects	0	0
Practice	0	0
Quiz	0	0
Contribution of In-term Studies to Overall Grade		40
Contribution of Final Examination to Overall Grade		60

-- WORKLOAD

Efficiency	Total Week Count	Weekly Duration (in hour)	Total Workload in Semester
Theoretical Study Hours of Course Per Week	14	3	42
Practising Hours of Course Per Week			0
Reading	13	3	39
Searching in Internet and Library	13	3	39
Designing and Applying Materials			0
Preparing Reports			0
Preparing Presentation	5	5	25
Presentation	1	3	3
Mid-Term and Studying for Mid-Term	6	3	18
Final and Studying for Final	6	4	24
Other			0
TOTAL WORKLOAD:			190
TOTAL WORKLOAD / 25:			7.6
ECTS:			7.5

-- COURSE'S CONTRIBUTION TO PROGRAM

NO	PROGRAM LEARNING OUTCOMES	1	2	3	4	5
1				X
2				X
3					X
4					X
5				X
6					X
7				X
8				X
9					X
10		X
11					X

Gazi University

Information Package

Programme Information

Search

GAZI UNIVERSITY INFORMATION PACKAGE - 2019 ACADEMIC YEAR