Paper Code:

CHY 513

Credits:

3

Contact Hours:

45.00

Max. Marks:

100.00

6.00

Unit I:

Quantum Chemistry I

** Pre requisite**-

Theory of Wave motion: Classical Waves and Wave equation, Stationary Waves and Nodes, Schrodinger equation, Wave function and its physical meaning, Condition of Normalisation and Orthogonality, Quantum mechanical operators, Eigen values and Eigen functions, Basic Postulates of Quantum mechanics,

12.00

Unit II:

Quantum Chemistry II

Application of Schrodinger equation to-

Free particle and particle-in-a-box (rigorous treatment), One dimensional box, quantization of energy levels, zero-point energy and justification for Heisenberg Uncertainty principle; Extension to two and three dimensional boxes, degeneracy, wave functions, probability distribution functions, nodal properties.

Simple harmonic oscillator model of vibrational motion: Classical treatment, Quantum mechanical treatment: Setting up of Schrodinger equation and discussion of solution and wavefunctions, Comparison of Classical and Quantum mechanical results.

Rigid rotator model of rotation of diatomic molecule.

10.00

Unit III:

Quantum Chemistry III

Schrodinger equation, transformation tospherical polar coordinates. Separation of variables. Qualitative treatment of hydrogen atom and hydrogen-like ions: setting up of Schrodinger equation in spherical polar coordinates, radial part, quantization of energy (only final energy expression), radial distribution functions of 1*s*, 2*s*, 2*p*, 3*s*, 3*p *and 3*d *orbitals and polar plots of their shapes.

12.00

Unit IV:

Chemical Bonding

Covalent bonding, valence bond and molecular orbital approaches, LCAO-MO treatment of H_{2}^{+}. Calculation of Energy levels from wave functions, Physical picture of bonding and antibonding wave functions. Qualitative extension to H_{2}. Comparison of LCAO-MO and VB treatments of H_{2} (only wavefunctions, detailed solution not required) and their limitations. Hybrid orbitals- sp, sp^{2}, sp^{3}, calculation of coefficients of AO’s used in these hybrid orbitals.

Qualitative description of LCAO-MO treatment of homonuclear and heteronuclear diatomic molecules (HF, LiH). Qualitative MO theory and its application to AH_{2} type molecules. Simple Huckel Molecular Orbital (HMO) theory and its application to simple polyenes (ethene, butadiene).

Polarization– Dipole moment, Induced dipole moment, dipole moment and structure of molecules, Clausius-Mossotti equation.

5.00

Unit V:

An Introduction to Computational Chemistry

An overview of computational chemistry, molecular mechanics, electronic structure method, semi-empirical, ab initio and density functional methods, principle of model chemistry, desirable features of a model chemistry.

References:

- Quantum Chemistry; Second Edition; R.K. Prasad; New Age International (P) Ltd, New Delhi, 2003.
- Molecular Quantum Mechanics, Third Edition; P.W. Atkins, and R.S. Friedman; OxfordUniversity Press Club, New York, 2004.
- Introductory Quantum Chemistry ;Chandra A. K.; Tata McGraw-Hill (2001).
- Atoms, Molecules and Spectrum; S.K.Dogra and H.S.Randhawa;New Age International (P) Ltd, New Delhi, 2001
- Quantum Chemistry; Fourth Edition; Ira N. Levine; Prentice-Hall of India Pvt. Ltd, New Delhi, 2002.
- Physical Chemistry, A Molecular Approach, First Edition; D.A. Mc Qurrie and J.D Simon; Viva Low priced Student Edition, New Delhi, 1998.

Academic Year: