Courses » Chemistry I: Introduction to Quantum Chemistry and Molecular Spectroscopy

Chemistry I: Introduction to Quantum Chemistry and Molecular Spectroscopy


This course is meant to be introductory and points out the underlying mathematical framework in all of physical sciences. It is a must for all areas of chemistry where atomistic level explanations are needed for understanding concepts. Thus, spectroscopy, chemical reaction dynamics, statistical thermodynamics, molecular properties and molecular structure determination are all areas for which an understanding of the principles of quantum chemistry and spectroscopy are a must.
Total study time anticipated is between 50- 60 hours in 10 weeks (including listening to lectures). Credit equivalence is roughly 2 credits of an Undergraduate University Course.

Mathematics at the High school level CBSE Preferred, but State Board syllabus coverage would be adequate. Students should have a basic background in chemistry, calculus and elementary linear algebra; Knowledge of elementary thermodynamics and atomic structure will be helpful.

Elementary Course. Not sought any support from any specific industry for sponsorship.


Prof. Mangala Sunder Krishnan is a Professor in the Chemistry Department and specializes in the areas of theoretical molecular and magnetic resonance spectroscopies, quantum chemistry and quantum information. He hails from Tirunelveli District in Tamil Nadu, India and obtained his Ph. D. in theoretical chemistry from McGill University, Montreal, Canada in 1988. He has spent several years in Canada as a post-doctoral research fellow after his Ph. D. before returning to India as a faculty member in IIT Madras in 1996. In addition, he also helped in introducing the MOOCs programme in NPTEL in 2013 and is one of the founder-coordinators of the NPTEL project from the beginning till now (2003 onwards). 

Week 1: Introduction to the quantum world and the chemical aspects. Why spectra?
Week 2: Application of the Schrödinger equation to the solution of quantum states of  a particle in a box with infinite barriers;
Week 3: Non-technical account of the solution to electron quantum states in a hydrogen atom
Week 4: Particle confined to move on a ring and one dimensional harmonic oscillator model
Week 5: Heisenberg’s uncertainty principle
Week 6: Elementary account of the interaction of radiation with matter.
Week 7: Molecular vibrations for diatomic and triatomic molecules and normal modes for polyatomic molecules
Week 8: Elementary microwave spectroscopy.
Week 9: Revision and Video tutorials and problem solving

1. Peter Atkins and Julio de Paula, Physical Chemistry, Tenth –seventh editions, Oxford University Press 2002 onwards
2. C. N. Banwell and E. M. McCash, Fundamentals of Molecular spectroscopy, Tata MCGraw-Hill Publishing Company, New Delhi, 1994 or later edition.
3. Principles of Quantum chemistry Videos already published by Prof. K. L. Sebastian in NPTEL (Chemistry and Biochemistry, http://nptel.ac.in)
4. Mathematics in Chemistry videos published by Prof. Madhav Ranganathan in NPTEL (Chemistry and Biochemistry, http://nptel.ac.in)

• The exam is optional for a fee. Exams will be on 26 March 2017.
• Time: Shift 1: 9am-12 noon; Shift 2: 2pm-5pm
• Any one shift can be chosen to write the exam for a course.
• 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.

• Final score will be calculated as : 25% assignment score + 75% final exam score.
• 25% assignment score is calculated as 25% of average of  best 6 out of 8 assignments.
• E-Certificate will be given to those who register and write the exam and score greater than or equal to 40% final score. 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 MADRAS. It will be e-verifiable at nptel.ac.in/noc.