This course will enable the students to
gain the knowledge of principles of quantum mechanics so that the students will be able to apply quantum mechanical principles to solve simple systems and make students aware of symmetry and group theory.
Course |
Learning Outcome (at course level) |
Learning and Teaching Strategies |
Assessment Strategies |
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Course Code |
Course title |
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24DCHY813 |
Quantum Chemistry and Group Theory (Theory) |
CO227: Explain postulates of quantum mechanics and solve Schrodinger wave equation for simple systems and calculate physical properties. CO228: Interpret and apply Schrodinger wave equation for hydrogen atom and describe approximate methods for evaluating wave function. CO229: Describe angular momentum operator and apply the quantum mechanical approach for chemical bonding. CO230: Recognize symmetry elements, symmetry operations, point group in a molecule and construct character table for different point groups. CO231: Reproduce the concept of symmetry adapted linear combinations and apply it for understanding bonding (σ and π). CO232: Contribute effectively in course-specific interaction |
Approach in teaching: Interactive lectures, tutorials, group discussions and e-learning.
Learning activities for the students: Peer learning, e- learning, problem solving through tutorials and group discussions.
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Written examinations, assignments and quiz
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Schrodinger equation, postulates of quantum mechanics, operators, Hamiltonian and Hermitian operator, discussion of solutions of the Schrodinger equation of some model systems- particle in a box and its extension to 3D box, quantization of energy levels, degeneracy, zero point energy and justification for Heisenberg uncertainty principle, simple harmonic oscillator and its solution using series solution and factorization method, calculation of various average values using ladder operator and recursion relation of Hermite polynomial, rigid rotor.
Hydrogen atom, radial distribution function of 1s, 2s, 2p, 3s, 3p and 3d orbitals and polar plots, node, nodal plane and nodal sphere.
The variation theorem, linear variation principle, perturbation theory (first order and non – degenerate), application of variation method and perturbation theory to helium atom.
Ordinary and generalized angular momentum, eigen functions and eigen values for angular momentum operator using ladder operators, spin, antisymmetry and Pauli’s exclusion principle.
Extension of MO theory to homonuclear and heteronuclear diatomic molecules, qualitative MO theory and its applications to AH2 type molecule, Huckel’s theory of conjugate systems, bond order and charge density calculations. Applications to ethylene, butadiene, cyclobutadiene, benzene, allyl system and cyclopropenyl system. Introduction to extended Huckel’s theory.
Symmetry elements and symmetry operations, group and subgroup, conjugacy relation and classes, product of symmetry operations, relation between symmetry elements and symmetry operations, orders of a finite group and its subgroup, point group symmetry, schonfiles symbols, representations of groups by reducible and irreducible representations and relation between them (representation for the Cn, Cnv, Dnh etc. groups to be worked out explicitly), character of a representation, the great orthogonality theorem (without proof) and its importance, character tables of C2v and C3v and their use.
Formation of hybrid orbitals-Sigma bonding in linear structure (BeCl2), trigonal planar (BF3), tetrahedral (CH4), square pyramid (BrF5) and square planar (XeF4), octahedral and square planar complexes, π bonding in complex compounds- square planar molecule and tetrahedral molecule.
Molecules with delocalized π orbitals, cyclopropenyl system, cyclobutenyl system, cyclopentadienyl system.
e-Resources: