Chemistry
Name: Quantum Chemistry
Catalog Number: 411006Y Hours/Credits: 40/2
Prerequisite(s):
Structural Chemistry; Linear Algebra.
Course Description:
It is necessary for the new generation of chemists to understand quantum chemistry and use it to solve problems in chemistry. They should be able to perform computations to rationalize and verify their experimental study. The course will teach the basis of quantum mechanics, modern quantum chemistry, and computational methods.
Course Content:
Introduction Chapter 1 Schrodinger Equation Schrodinger equation; Schrodinger equation of simple systems; One dimensional harmonic oscillator. Chapter 2 Operators Bracket notation; Operators; Eigenvalues and eigenvectors; Operators and quantum mechanics; Expected values; Hermitian Operators. Chapter 3 Angular momentum Simultaneous measurements of several physical quantities; Angular momentum of single particle; Ladder operator of angular momentum. Chapter 4 Hydrogen atom Problem of central force field; Rigid rotator of two particles. Chapter 5 Theory of quantum mechanics Expansion according to eigenfunctions; Eigenfunctions of exchangeable operators; Measurements and overlap of states; The parity operator; Postulates of quantum mechanics. Chapter 6 Variation method Principle of variation; Variation method of ground state of hydrogen atom; Linear variation. Chapter 7 Electron spin and Pauli principle Electron spin; Application of ladder operators to electron spin; Pauli principle; Complete wavefunciton; Magnetic momentum of electron. Chapter 8 Introduction to modern quantum chemistry Wavefunction and operator of many-electrons systems; Hartree-Fock equation and ab initio calculations; Brief introduction to other ab initio methods; Semi-empirical methods of quantum chemistry.
TextBooks:
1. I. N Ievine, Quantum Chemistry,. Prentice Hall. 2. Attila Szabo and Neil, S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover publications, Inc. Mineola, New York.
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