COURSE LAYOUT Week 1:
Lecture 1: Rate: the reaction velocity Lecture 2: Its elementary - rate law equations Lecture 3: Arrhenius equation: what's the fuss about? Lecture 4: Dance of atoms: from Newton to Hamilton Lecture 5: Boltzmann distribution: a story of Hamilton, Liouville and Boltzmann Lecture 6: Maxwell Boltzmann distribution: how fast are molecules moving?Week 2:
Lecture 7: Kinetic theory of collisions: initial estimate Lecture 8: Boltzmann distribution and kinetic theory of collisions Lecture 9: Kinetic theory of collisions: a discussion Lecture 10: Kinetic theory of collisions: reactive cross section Lecture 11: Problem solving session 1 Lecture 12: Problem solving session 2Week 3
: Lecture 13: Kinetic theory of collision and equilibrium constant Lecture 14: Critique of kinetic theory of collisions Lecture 15: Transition state theory and partition functions Lecture 16: Partitioning the partition function Lecture 17: Translating, rotating and vibrating quantum mechanically Lecture 18: Partition function and equilibrium constant Lecture 19: What is a transition state?Week 4:
Lecture 20: A puzzle: cars on highway Lecture 21: Transition state theory: derivation 1 Lecture 22: Practical calculation of TST rate Lecture 23: Calculating TST rate for the reaction H+HBr Lecture 24: Collision theory as a special case of TST Lecture 25: TST: an intuitive proof in one dimensionWeek 5:
Lecture 26: Rate as a flux across a dividing surface Lecture 27: Transition state theory: derivation 2 from dynamical perspective Lecture 28: Discussion of the assumptions of TST Lecture 29: Thermodynamic formulation of TST Lecture 30: Problem solving session 3 Lecture 31: Problem solving session 4Week 6:
Lecture 32: Hills and valleys of potential energy surfaces Lecture 33: Molecular dynamics: rolling spheres on potential energy surfaces Lecture 34: Predictions from potential energy surfaces - rotational vs vibrational energies Lecture 35: Free energy and potential of mean force Lecture 36: Transmission coefficient and molecualr dynamics Lecture 37: Problem solving session 5Week 7:
Lecture 38: Microcanonical rate constant: putting balls in jars Lecture 39: Microcanonical rate constant: RRK model Lecture 40: Microcanonical rate constant: magic of Marcus - RRKM model Lecture 41: Canonical TST from micrononical RRKM model Lecture 42: Sum and density of statesWeek 8:
Lecture 43: Unimolecular decay - revisited Lecture 44: Unimolecular decay: RRK's approach Lecture 45: Unimolecular decay: RRKM
I am a PhD student at Department of Chemistry, IIT Bombay. I also completedmy MSc from IITBombay. During my PhD tenure I worked as a Teaching Assistant in various courses(Introductory Quantum Chemistry, Computers in Chemistry, Molecular Energetics and Dynamics)at Chemistry Department.
Harsimran KaurPost Doctoral fellow, IIT BombayEducation: Msc. Chemistry, University of Delhi, 2011-2013, Ph.D.: University of Delhi, 2014-2019
I am a post-doctoral fellow in the Department of Chemistry, IIT Bombay. I did my BSc(H) and MSc. In Chemistry from University of Delhi. I completed my PhD. From the Department of Chemistry, University of Delhi. My PhD research was focused on the development of a theoretical formalism to deal with coulomb interactions in exciton complexes of 2-D and 3-D anisotropic quantum dots. As a post-doc fellow at IITB with Prof. Amber Jain’s group, I am working in the field of quantum-classical dynamics.
I can be reached at email@example.com