Details of CH4209 (Spring 2025)
| Level: 4 | Type: Theory | Credits: 4.0 |
| Course Code | Course Name | Instructor(s) |
|---|---|---|
| CH4209 | Advanced Quantum Chemistry | Sangita Sen |
| Syllabus |
|---|
| * Matrix formulation of quantum mechanics: Transformation, representations, projection operators, equations of motion. Operator formalism: Virial theorem, model exactly solvable systems, Tunnelling effect: square barrier, WKB approximation, electron and proton transfer.
* Many-body problem: Many-body problem, Ant-symmetry and Slater Determinants, Variation and Perturbation methods, Born Oppenheimer approximation, Explicit derivation of Hartree and Hartree-Fock equations, Roothaan equations and introduction of basis sets STO and GTO, calculation of integrals, semi-empirical methods, Restricted versus unrestricted Hartree-Fock methods. * Electron correlation problem: Electron correlation problem, Configuration interaction (CI) methods, singles and doubles CI, Size-consistency and size-extensivity, N dependence, Many-body methods , perturbation theory (MP-versions), diagrammatic representations and linked cluster theorem, coupled-cluster method. Brief overview of density functional theory |
| References |
|---|
| References:
1) Elementary Quantum Chemistry, By Frank L. Pilar (Dover) 2) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, by: Attila Szabo, Neil S. Ostlund (Dover) 3) Introduction to Computational Chemistry, by Frank Jensen (Wiley) 4) Essentials of Computational Chemistry: Theories and Models, by Christopher J. Cramer (Wiley). |
Course Credit Options
| Sl. No. | Programme | Semester No | Course Choice |
|---|---|---|---|
| 1 | IP | 2 | Not Allowed |
| 2 | IP | 4 | Not Allowed |
| 3 | IP | 6 | Not Allowed |
| 4 | MP | 2 | Not Allowed |
| 5 | MP | 4 | Elective |
| 6 | MR | 2 | Not Allowed |
| 7 | MR | 4 | Not Allowed |
| 8 | MS | 10 | Not Allowed |
| 9 | MS | 4 | Not Allowed |
| 10 | MS | 6 | Not Allowed |
| 11 | MS | 8 | Elective |
| 12 | RS | 1 | Elective |
| 13 | RS | 2 | Elective |