Chemical kinetics and transition state theory

By Prof. Amber Jain | IIT Bombay

Learners enrolled: 620

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 :	Completed
Course Type :	Elective
Duration :	8 weeks
Category :	Chemistry
Credit Points :	2
Level :	Undergraduate/Postgraduate
Start Date :	18 Jan 2021
End Date :	12 Mar 2021
Enrollment Ends :	01 Feb 2021
Exam Date :	21 Mar 2021 IST

Note: This exam date is subjected to change based on seat availability. You can check final exam date on your hall ticket.

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: 21 March 2021 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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