Dr. Aniruddha Chakraborty

School of Basic Sciences

Indian Institute of Technology Mandi

Mandi, Himachal Pradesh 175001

India

ph: +(91)1905-237930

achakrab

Weekly Lecture Hours: 3

Weekly Tutorial Hours: 0

Subject Code: CY 704

End Sem Examination Duration (Hours): 3

Relative Weightage: End Sem Exam: 50%, Quizzes: 20 %, Regular Assignments 20%, Interactive Assignment: 10% .

Credits: 3

Semister: Even.

Pre-Requisite: M.Sc. in Physics/Chemistry

Instructor: Dr. Aniruddha Chakraborty

Objective: Studying atomic and molecular world in more detail will help the students to learn to see more than what is obvious to others.

* Unit 1:* Molecular properties using Quantum Mechanics (Lecture Hours -5):

Time-dependent and time-independent Schrödinger equation, stationary and non-stationary states, Quantum Mechanical Tunneling.

**Unit 2:** Tutorial 1 (Hours - 2):

Free Electron Model, Bands of Orbitals in Solids and elementary idea of wave packet dynamics.

**Unit 3:** Understanding the motions of the electrons in atoms and in molecules (Lecture Hours - 6):

Atomic Orbitals, Molecular Orbitals, Shape of molecules, Elementary ideas for Treating Electron Correlation, Current Challenges.

**Unit 4:** Tutorial 2 (Hours - 3):

Approximate methods in Quantum Mechanics: simple examples of perturbation and variational method, recent applications.

**Unit 5:** Quiz 1 (Hour -1):

Problems involving time independent and time dependent Sc

**Unit 6:** Dance of Molecules ( Lecture Hours - 4):

The Born-Oppenheimer Approximation, Vibrational and Rotational motion, Electronic Absorption Spectroscopy, Raman Spectroscopy, current status.

**Unit 7:** Tutorial 3 ( Hours - 2):

Examples of linear/nonlinear tri-atomic molecules.

**Unit 8:** Treating Large Numbers of Molecules Together ( Lecture Hours - 6):

Elementary Statistical Mechanics, Distribution of Energy Among Levels, Partition Functions and Thermodynamic Properties, Equilibrium Constants in Terms of Partition Functions.

**Unit 9**: Tutorial 4 ( Hours - 3):

Simulation of Properties: simple examples for understanding the idea behind Monte Carlo and Molecular Dynamics Method.

**Unit 10:** Quiz 2 (Hour - 1)

One problem from molecular spectroscopy and one more problem involving thermodynamics properties calculation.

**Unit 11:** Understanding Motion of the atoms within the Molecule (Lecture Hours - 4):

Elementary reaction rate theories, experimental probes, current challenges.

**Unit 12:** Tutorial 5 ( Hours - 2):

Elementary Rate calculations: classical methods with quantum corrections.

**Suggested Books: **

R. S. Berry, S. A. Rice and J. Ross, Physical Chemistry, 2nd edition, Oxford Univ. Press, 2000.

D. A. McQuarrie and J. D. Simon, Physical Chemistry, University science books, 1999.

R. J. Silbey and R. A. Alberty, Physical Chemistry, 3rd edition, John Wiley, 2002.

Dr. Aniruddha Chakraborty

School of Basic Sciences

Indian Institute of Technology Mandi

Mandi, Himachal Pradesh 175001

India

ph: +(91)1905-237930

achakrab