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[Dr. Jayandren Rasaiah] Course Offerings -- (Schedule Variable)
Principles of Quantum Chemistry:
Quantum Mechanics (CHY 575)
(3 Credit Hours)
This is an introductory graduate level course in quantum mechanics with applications to omputational aspects of molecular quantum chemistry.
Syllabus
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Introduction to Quantum theory: Black body radiation, Photoelectric effect, Bohr theory, de Broglie hypothesis, particle in a box, symmetry and degeneracy, the uncertainty principle |
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Classical mechanics, Conservative systems, Harmonic oscillator, Angular momentum. Lagrangian and Hamiltonian dynamics, Poisson Brackets, Virial theorem, The principle of least action. Path integral formulation of quantum mechanics. |
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Foundations of Quantum mechanics. Hermitian Operators, Postulates of Quantum mechanics, the Schrodinger equation, Time evolution and conservation laws, the Heisenberg picture, Hellman-Feynman theorem, the virial theorem. |
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Solutions to Schrodinger equation for a particle in a box and the linear harmonic oscillator. Barrier penetration, Wave packets, the double harmonic oscillator. |
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Orbital angular momentum. The Rigid rotor, Hydrogen atom, Spin angular momentum. Addition of angular momenta. Clebsch-Gordon coefficients. |
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Approximation methods. Perturbation theory for degenerate and non degenerate systems. Applications. |
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Time dependent perturbation theory. Fermi's Golden rule. Rabi formula |
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Variation method, linear variation method. Applications. |
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Hydrogen molecule ion. |
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Molecular orbital theory |
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Calculation of electronic structure. Hartree-Fock self consistent fields. Electron correlation. Density functional theory |
Texts
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Molecular Quantum Mechanics Third edition P. W. Atkins and R. S. Friedman, Oxford |
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Lecture Notes on Quantum Mechanics - J. C. Rasaiah |
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Mathematics for Quantum Chemistry- Jay Martin Anderson , W.A.Benjamin |
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Computational Quantum Chemistry by A. Hinchliffe: John Wiley |
References
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Quantum Mechanics P.C.W. Davies and D. S. Betts, second edition Chapman and Hall |
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Quantum Chemistry by D. McQuarrie University Science Books. |
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Quantum Chemistry by I. Levine. Prentice Hall |
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Introductory Quantum Mechanics by R. L. Liboff, Addison Wesley |