Course Information

Course Name	Turkish	Hesaplamalı Kimyaya Giriş
	English	Intr. to Computational Chem.
Course Code	KIM 454E	Credit	Lecture (hour/week)	Recitation (hour/week)	Laboratory (hour/week)
Semester	-	3	3	-	-
Course Language		English
Course Coordinator		Berkay Sütay
Course Objectives		1. To give a solid understanding of the fundamental aspects of computational chemistry at the introductory level 2. To teach how to apply computational chemistry methods on some particular chemical problems 3. To teach the computational chemistry methods to study atomic and molecular electronic structure and their relation to spectroscopy
Course Description		Overview of the quantum mechanical background and quantum mechanical solution of simple model systems (infinite well potential, harmonic oscillator and rigid rotor) required to follow the course. Introduction to computational chemistry, molecular modeling and its applications, Hartree-Fock method and its application on small molecules, , geometry optimization, calculation of molecular properties (ionization energy, electron affinity, force constants, dipole moment, excitation energies), calculation of molecular orbital energies, visualization of molecular orbitals, density functional theory, molecular spectroscopy, calculation of thermodynamic quantities and their use in reaction thermodynamics, intermolecular forces, conformational analysis from molecular mechanics method
Course Outcomes		I. Understanding the basic principles of quantum chemistry and comprehending its relation to computational chemistry II. Comprehending the relation between quantum chemistry and thermodynamics III. Understanding the 3D visualization of molecular structure and modelling IV. Learning the basic principles of computational chemistry and applying onto chemical problems V. To be able to apply quantum chemistry background into computational chemistry lesson VI. Applying computational chemistry to produce spectroscopic data and related spectra VII. Calculation and visualization of molecular orbitals VIII. Performing geometry optimization of small molecules by using Hartree-Fock and Density Functional methods. IX. Calculating electronic density of molecules and atomic partial charges X. Learning how to analyze the outputs of a computational chemistry program XI. Calculating molecular properties of small molecules by using computational methods and relating them to molecular structure concept XII. Performing conformer analysis by molecular mechanics and understanding its relation to PES surface
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