Course Details
Subject {L-T-P / C} : CY4301 : Quantum Chemistry { 3-1-0 / 4}
Subject Nature : Theory
Coordinator : Prof. Supratim Giri
Syllabus
Invalid assumptions of classical mechanics, Black body radiation, Planck’s quantum theory, Photoelectric effect, molar heat capacity of monoatomic solids, Atomic spectra, Bohr theory of atom, Angular momentum, wave – particle duality, de Broglie equation, Heisenberg uncertainty principle, The wave equation, postulates of quantum mechanics and Schrodinger equation, Operators and commutation relations, Hermitian nature of operator, expectation values, Application of quantum postulates to simple model systems (particle in 1D, 2D and 3D box, Harmonic oscillator, Rotation in 2 and 3 dimensions), Hydrogen atom, Radial and angular wavefunctions, Angular momentum, vector model, Total wavefunctions and orbital presentations, Approximation methods: Time-independent perturbation theory, Variation method-secular determinants and secular equations, Hartree-Fock equations, self-consistent field method,.
Course Objectives
- The course is designed to provide an overview of the quantum chemical description of atoms and molecules, their reactivity and chemical bonding.
Course Outcomes
Students will be able to apply the knowledge gained in this course to explain atomic and molecular spectra.
Essential Reading
- Donald A. McQuarrie, Quantum Chemistry, University Science Books , Indian Edition: Viva Books Pvt Ltd. 2003
- Ira N. Levine, Quantum chemistry, Pearson Education , Fifth edition
Supplementary Reading
- P. W. Atkins, R. S. Friedman, Ronald Friedman, Molecular Quantum Mechanics, Oxford University Press , 4th edition
- R. K. Prasad, Quantum Chemistry, New Age International Publishers , 1996