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Course Detail

Course Name Molecules and Materials Modelling (Theory + Lab) (For Minor in Chemical Computing)
Course Code 25CHY341
Program B.Sc. (Hons) in Chemistry
Credits 4
Campus Amritapuri , Coimbatore

Syllabus

Unit I Symmetry Elements and OperationsSymmetry elements planes axes inversion improper axis Symmetry Operations and relationships Product of Operations Equivalence symmetry elements and operations Naming system of notations for symmetry operationsUnit II Molecular Symmetry and Symmetry Groups Molecular classification using symmetry operations Construction of molecules with idealized symmetry Symmetry point groups non-axial groups cyclic groups axial groups special groups cubic groups Unit III Point group Representations Symmetry Representation and Characters Multiplication table for character representation Matrices and Symmetry Operations Diagonal and off-diagonal Matrix elements Significance of Trace of a matrix Classes of Operation Unit IV Structure in SolidsPoint symmetry Operations Hexagonal Coordinates Crystals systems Lattice Primitive unit cell Bravais Lattices Centering of Lattices Wigner-Seitz and other unit cells- 2d lattices – Reciprocal Lattice – Brillouin zone Unit V Symmetry in SolidsSymmetry elements and operations in solid state proper axis of rotation, mirror planes of symmetry, roto- reflection and roto-inversion axes of symmetry, screw axes of symmetry, glide planes; a brief introduction to the crystallographic point groups and space groupsLabExpt 1. Introduction to molecular design software (Gaussview, Spartan etc.)Expt 2. Designing molecules and assigning point groupsExpt 3. Introduction to material design software (Materials Studio)Expt 4. Visualization of Solid-State StructuresExpt 5. Designing 1-D, 2-D and 3-D materials

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