| Name: |
Computational Quantum Chemistry and Its Applications |
| Catalog Number: |
412035Y |
Hours/Credits: |
40/2 |
| Prerequisite(s): |
|
Physical Chemistry; Structural Chemistry; Quantum Chemistry. |
| Course Description: |
|
Understanding of chemical bonding and properties of molecules is not only the task of chemists but also the foundation of materials science and life science. As we can perform experiments to study molecules, we can also use computations to study molecules, which could give more detailed information on molecules than experiments. With the great advances of computer hardware and software, computational chemistry has become a powerful tool to study chemistry. Due to wide and successful applications, two computational chemists, Kohn and Pople, were awarded “noble prize” in 1998. This course concentrates on the computational methods applicable to molecular systems and balances theory introduction and practical applications. By combining theory introduction and practices on computers, the course helps students who want to be computational chemists to lay foundation and provides another tool for students who want to be experimental chemists in their future research. Gaussian program will be used in the computer Lab. |
| Course Content: |
|
Chapter 1 Introduction to computational quantum chemistry
Theoretical framework of computational quantum chemistry and its possible applications in chemical research; Brief review of quantum mechanics.
Chapter 2 Theories of computational quantum chemistry
Schrödinger equation of molecular systems; Closed-shell systems and restricted Hartree-Fock equation; Basis set functions and the choice of basis sets; Open-shell systems and unrestricted Hartree-Fock equation; Introduction to post-HF methods (e.g. MPn, CASSCF, CCSD(T)); Introduction to density functional theory; Solvent effects and continuum solvent models.
Chapter 3 Computer Lab
How to use unix operating system (vi editor and basic commands); Preparations of Gaussian input files using Z-matrix; Preparations of Gaussian input files using Gaussian view program; Single-point energy calculations; Optimization of equilibrium structure of a molecule; Verification of equilibrium structure by harmonic frequency calculation; Molecular orbitals; Optimization of transition state; Verification of transition state by harmonic frequency calculation; An example for computational study of reactions; Basis set superposition error and calculations of weak interactions (e.g. hydrogen bonding interaction). |
| TextBooks: |
|
1. A. R. Leach, Molecular Modeling: Principles and Applications, Pearson Education, 1996.
2. J. B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian, Inc. Pittsburgh, PA. |
| Reference: |
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