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Chemical kinetics and transition state theory

By Prof. Amber Jain   |   IIT Bombay
Learners enrolled: 86
ABOUT THE COURSE : This course will cover calculating rate constants using two basic models: collision theory and transition state theory (TST). TST will particularly be discussed in detail with solving multiple examples and discussion of limitations and extensions. The course assumes knowledge of basic statistical mechanics, particularly Boltzmann distribution and partition functions. These concepts will be briefly revised, but not derived in detail. Knowledge of basic rate theory will be helpful, although will be covered in the course.

INTENDED AUDIENCE
None
PREREQUISITES : Introduction to chemical kinetics and dynamics.
Either Module 6 of https://nptel.ac.in/courses/122/101/122101001/ Or https://nptel.ac.in/courses/104/106/104106089/
INDUSTRIES  SUPPORT     : None
Summary
Course Status : Upcoming
Course Type : Elective
Duration : 8 weeks
Start Date : 23 Jan 2023
End Date : 17 Mar 2023
Exam Date : 26 Mar 2023 IST
Enrollment Ends : 30 Jan 2023
Category :
  • Chemistry
Credit Points : 2
Level : Undergraduate/Postgraduate

Page Visits



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 2
Week 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 dimension
Week 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 4
Week 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 5
Week 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 states
Week 8:Lecture 43: Unimolecular decay - revisited
      Lecture 44: Unimolecular decay: RRK's approach
      Lecture 45: Unimolecular decay: RRKM

Teaching Assistants

Amitava Giri

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 Kaur
Post Doctoral fellow, IIT Bombay
Education: 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 harsimran.kaur@iitb.ac.in

Books and references

1. Chemical kinetics, by Keith J. Laidler, 3rd edition, Pearson
2. Chemical kinetics and dynamics, by Jeffrey I. Steinfeld, Joseph S. Francisco, and William L. Hase, Prentice Hall
3. Physical chemistry by P. Atkins and J. D. Paula, Oxford University Press; 10th Ed. edition (1 January 2014)

Instructor bio

Prof. Amber Jain

IIT Bombay
I am an assistant professor at IIT Bombay since 2018. I did my MSc (Integrated) from IIT Kanpur, PhD. from University of Wisconsin, Madison and postdoc from University of Pennsylvania. My main research interests are in chemical dynamics.

Course certificate

The course is free to enroll and learn from. But if you want a certificate, you have to register and write the proctored exam conducted by us in person at any of the designated exam centres.
The exam is optional for a fee of Rs 1000/- (Rupees one thousand only).
Date and Time of Exams: 
26 March 2023 Morning session 9am to 12 noon; Afternoon Session 2pm to 5pm.
Registration url: Announcements will be made when the registration form is open for registrations.
The online registration form has to be filled and the certification exam fee needs to be paid. More details will be made available when the exam registration form is published. If there are any changes, it will be mentioned then.
Please check the form for more details on the cities where the exams will be held, the conditions you agree to when you fill the form etc.

CRITERIA TO GET A CERTIFICATE

Average assignment score = 25% of average of best 6 assignments out of the total 8 assignments given in the course.
Exam score = 75% of the proctored certification exam score out of 100

Final score = Average assignment score + Exam score

YOU WILL BE ELIGIBLE FOR A CERTIFICATE ONLY IF AVERAGE ASSIGNMENT SCORE >=10/25 AND EXAM SCORE >= 30/75. If one of the 2 criteria is not met, you will not get the certificate even if the Final score >= 40/100.

Certificate will have your name, photograph and the score in the final exam with the breakup.It will have the logos of NPTEL and IIT Bombay.It will be e-verifiable at nptel.ac.in/noc.

Only the e-certificate will be made available. Hard copies will not be dispatched.

Once again, thanks for your interest in our online courses and certification. Happy learning.

- NPTEL team


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