Dr. Aniruddha Chakraborty

Course Details:

Understanding chemistry is nothing but to understand science in terms of molecules & their interactions and we believe that a course in physical chemistry should reflect this viewpoint. The main focus of modern physical chemistry is on the molecules. In this course thermodynamics will be used to describe macroscopic chemical systems. Students will learn how thermodynamics can be formulated in terms of the properties of atoms & molecules that make up macroscopic chemical systems - using the tools of quantum mechanics. Statistical mechanics will be used to describe thermodynamics at a molecular level. Understanding of quantum mechanics, thermodynamics & statistical mechanics will be used to understand molecular spectroscopy, reaction dynamics & surface phenomena.



Module 1: Concepts of Classical Mechanics

Good Coordinates, Energy, Hamiltonian & Angular Momentum, the state of a system, classical wave equation - vibrating string, vibrating membrane.

Module 2: Concepts of Quantum Mechanics

Work of Planck, Einstein, Bohr, Born & Heisenberg, Waves vs. Particles, de Broglie hypothesis, postulates of Quantum Mechanics – operators, eigenfunctions, eigenvalues, function spaces, Superposition & compatible observables, Time development, Conservation Theorems & Parity, one dimensional problems, bound and unbound states.

Module 3: Quantum Chemistry

Hydrogen atom- exact solution, Helium atom – approximate solution, variational method, perturbation method, Multi-electron atom, chemical bond – diatomic molecule, bonding in polyatomic molecules, symmetry can be described by a set of symmetry elements, symmetry operations form a group & represented by matrices, character table, Irreducible representation.

Module 4: Introduction to Statistical Mechanics

Boltzmann factor & partition function, Molecular partition function: partition function of each degree of freedom, Partition functions: real gas vs real gas.

Module 5: Introduction to Thermodynamics

Molecular interpretation of Laws of Thermodynamics, adiabatic process, heat capacity, heat of reaction, spontaneous process, entropy and partition function, statistical thermodynamics, spectroscopic entropy vs. calorimetric entropy, Helmhotz & Gibbs Gibbs energies, phase equilibria, chemical equilibria.

Module 6: Introduction to Spectroscopy

Different regions of spectrum, Vibrational, rotational & electronic absorption spectrum. Fluorescence & Phosphorescence, Raman emission, Laser – population inversion, Potential energy surface, isomerization, bond dissociation, spectroscopy in solution.

Module 7: Reaction Dynamics

Elementary reaction, order of a reaction, rate constant, Principle of Detailed Balance, Steady state approximation, Theories of reaction rate, enzyme catalysis, reaction cross section, reactive collision, potential energy surfaces, reactions in solution.

Module 8: Solids & Surface Chemistry

Unit cell – fundamental building block of a crystal, Orientation of Lattice Planes, X-ray Diffraction – just to know the spacing between Lattice Planes, Scattering Intensity – Periodic Structure of the Electron Density in the Crystal, Fourier Transform – connection between Electron Density & Structure Factor, Gas molecule on solid surface, Isotherms – surface coverage vs. gas pressure, Langmuir Isotherm – Rate Laws of surface catalyzed reactions, Surface vs. Bulk.

Text Book:

Physical Chemistry: A Molecular Approach, D. Mcquarrie and J. Simon.

Reference Books: 

1. Physical Chemistry : R. J. Silbey, R. A. Alberty, and M. G. Bawendi.
2. Theoretical Chemistry : S. Glasstone• Physical Chemistry: R. S. Berry, S. A. Rice, and J. Ross.
3. Physical Chemistry: Understanding our Chemical World : P. M. S. Monk.
4. The World of Physical Chemistry: K. J. Laidler.
5. The Physical Basis of Chemistry: S. Warren.
6. Molecular Physical Chemistry: A Concise Introduction : K. A. McLauchlan.
7. Molecular Physical Chemistry for Engineers : J. T. Yates and J. K. Johnson.

Distribution of Marks:

Assignments* : 30%, Quiz 1: 10%, Quiz 2: 10%, Final Exam: 50%.*One literature report, two regular assignments, one reading assignment & one interactive assignment."