National University of Sciences and Technology
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CSE-884 Quantum Chemistry
Campus RCMS
Programs PG
Session Fall Semester 2016
Course Title Quantum Chemistry
Course Code CSE-884
Credit Hours 3-0
Pre-Requisutes None
Course Objectives Particular emphasis in quantum chemistry is placed on the understanding of chemical bonding and reactivity, together with the theoretical basis for optical spectroscopy. The course also provides the fundamental quantum chemical background required in molecular modeling, spectroscopy, inorganic, physical and organic chemistry. In chemical reactions, quantum chemistry studies the ground state of individual atoms and molecules, the excited states, and the transition states that occur during chemical reactions. On the calculations quantum chemical studies use semi-empirical and other methods based on quantum mechanical principles, and deal with time dependent problems.

Objectives: Primary focus of Quantum chemistry is the application of quantum mechanics in physical models and experiments of chemical systems. It involves heavy interplay of experimental and theoretical methods. The goal of the course is to provide students with a fundamental understanding of the quantum chemical decommention of atoms and molecules.
Detail Content
  1. Background and introduction of quantum theory
  2. Basic postulates and theorems of quantum mechanics.
  3. Electronic structure of atoms and molecules, and the theory of atomic and molecular spectra
  4. Schrӧdinger’s wave equation
  5. Operators
  6. Hermitian angular momentum
  7. Eigen functions, Eigen values and Eigen value equations.
  8. Quantum mechanical treatment of some model systems
  9. Particle in three dimensional box, harmonic oscillator, rigid rotator
  10. Treatment of many-electron atoms: Pauli's principle, Hund's rule, spin-orbit interaction.
  11. The Hartree-Fock method, Variational method, Perturbation theory.
  12. Molecular symmetry.
Text/Ref Books
  1. Ira N. Levine (1999) “Quantum Chemistry” (5th Edition). Publisher: Prentice Hall, USA. John. P. Lowe (2005) “Quantum Chemistry” (Third Edition). Elsevier Academic Press, UK.
  2. Donald A. McQuarrie (2007). “Quantum Chemistry”. Publisher: University Science Books. Dulles, Virginia, U.S.A.
  3. Hayward, D.O (2002). “Quantum Mechanics for Chemists” Royal Society of Chemistry, UK
Time Schedule
Faculty/Resource Person Assistant Professor - Dr Fouzia Malik