Details of CH3103 (Autumn 2013)
| Level: 3 | Type: Theory | Credits: 3.0 |
| Course Code | Course Name | Instructor(s) |
|---|---|---|
| CH3103 | Quantum Chemistry II | Ashwani Kumar Tiwari |
| Syllabus |
|---|
| Review of hydrogen atom (ladder operators).
Approximate methods : Time-independent and time-dependent perturbation theories; their applications. The variation principle for ground and excited states. Linear variation method (including Hylleraas-Undheim-MacDonald theorem) and its applications : MO theory, VB theory, Hckel -electron MO theory; Hartree, Hartree-Fock and Hartree-Fock-Roothaan methods. Exchange, anti-symmetry and determinantal wave functions. Electron correlation. Configuration interaction; natural orbitals. Born-Oppenheimer approximation; adiabatic and non-adiabatic approximations. Semi-empirical methods. Monte Carlo methods. Introduction to Second Quantization. Concepts and methods of electronic structure : Electron density. Density matrices; exchange-correlation hole. Virial and Hellmann-Feynman theorems. Force concept. Electrostatic potential and its significance in quantum biochemistry/ pharmacology. Thomas-Fermi-Dirac- Weizscker theory; inhomogeneous electron gas; mapping between density and potential; binding in molecules. Introduction to density functional theory for ground, excited and time-dependent states. Quantum fluid dynamics; charge and current densities; Bohm trajectories. Introduction to Mller-Plesset perturbation theory. Introduction to coupled cluster theory. Electric properties of molecules : Linear, non-linear, dipole, multipole and frequency-dependent polarizabilities. Bulk electrical properties. Refractive index. Dispersion forces. Retardation effects. Optical activity; rotational strength. Induced birefringence. Magnetic properties of molecules : Susceptibility. Vector potential. Current density; diamagnetic and paramagnetic current densities; susceptibility and current. Chemical shifts and shielding constants; neighbouring group effect. The g tensor. Spin-spin coupling. Hyperfine interactions. Time-dependent quantum mechanics : Time-development operator. Time-dependent variation principle. Single atom or molecule in time-dependent external intense electric and/or magnetic fields ; non-perturbative approaches. Femtosecond and attosecond ultrafast, multi-photon phenomena. |
| References |
|---|
| 1. I. N. Levine, Quantum Chemistry, Prentice-Hall, New Jersey (2000).
2. D.W. McQuarrie, Quantum Chemistry, Oxford University Press, Oxford (1983). With Solution Manual. 3. P.W. Atkins and R. S. Friedman, Molecular Quantum Mechanics, Oxford University Press, Oxford (1996). With Solution Manual. |
Course Credit Options
| Sl. No. | Programme | Semester No | Course Choice |
|---|---|---|---|
| 1 | IP | 1 | Elective |
| 2 | IP | 3 | Not Allowed |
| 3 | MS | 5 | Core |
| 4 | RS | 1 | Not Allowed |