Quantum Chemistry and Chemical Kinetics

Paper Code: 
CHY - 123
Credits: 
4
Contact Hours: 
60.00
Max. Marks: 
100.00
Objective: 
To learn chemical bonding and quantum mechanical concepts.To learn rate laws from a proposed mechanisum and analyze kinetics in gases and solutions.
 
11.00
Unit I: 
Introduction to Quantum Mechanical Results
Schrodinger equation, postulates of quantum mechanics, operators and commutation relations, discussions of solutions of the Schrodinger equation to some model systems – particle in a box, harmonic oscillator, rigid rotor, hydrogen atom.
 
13.00
Unit II: 
Approximate Methods and Angular Momentum
The variation theorem, linear variation principle, perturbation theory (first order and non – degenerate), application of variation method and perturbation theory to helium atom, ordinary and generalized angular momentum, eigen functions and  eigen values for angular momentum, operator using ladder operators, addition of angular momenta, spin, antisymmetry and Pauli’s exclusion principle.
Huckel theory of conjugate systems, bond and charge density calculations. Applications to ethylene, butadiene, cyclopropenyl radical, cyclobutadiene. Introduction to extended huckel theory.
 
13.00
Unit III: 
Theories of Reaction Rate
Pre requisite: Factors affecting rate of chemical reactions, comparison between order and    
          molecularity, units of rate constants for different orders of reactions
 
Scope, laws of chemical kinetics, order of reaction and determination of order of reaction, methods of determining rate laws, differential and integrated form of rate expression (1st, 2nd …….nth order), rate expression for opposing, parallel and consecutive reactions; collision theory of reaction rates, steric factor, activated complex theory, comparison between collision theory and activated-complex theory. 
 
10.00
Unit IV: 
Elementary Reactions in Gas Phase and in Solution
Unimolecular gas reactions, dynamics of unimolecular reactions (Lindemann, Hinshelwood and Rice-Ramsperger – Kassel-Marcus RRKM theories); primary and secondary salt effects-influence of ionic strength and dielectric constant on reactions involving (i) ions  (ii) dipoles (iii) ion and dipole, fast reactions (a brief idea)
 
13.00
Unit V: 
Complex Reactions
Steady state approximation in reaction mechanisms; kinetic and thermodynamic control of the reactions; chain reactions – thermal and photochemical reactions, dynamic chain (mechanism of hydrogen-bromine and hydrogen-chlorine reactions), decomposition of ethane, pyrolysis of acetaldehyde; oscillatory reactions – Belousov-Zhabotinsky reaction; enzyme catalysis – Michaelis-Menten kinetics.
 
Self Study:  Factors affecting enzyme catalyzed reactions, effect of pH on enzymes 
     
 
Essential Readings: 
  1. Quantum Chemistry; Fourth Edition; Ira N. Levine; Prentice-Hall of India Pvt. Ltd, New Delhi, 2002.
  2. Introductory Quantum Chemistry; Fourth Edition; A.K. Chandra; Tata McGraw Hill Publishing Company, New Delhi, 1998.
  3. Quantum Chemistry Including Molecular Spectroscopy; B.K. Sen; Tata McGraw Hill Publishing Company, New Delhi, 1996.
  4. Quantum Chemistry; Second Edition;  R.K. Prasad; New Age International (P) Ltd, New Delhi, 2003.
  5. Molecular Quantum Mechanics, Third Edition; P.W. Atkins, and R.S. Friedman; Oxford University Press Club, New York, 2004.
  6. Chemical Kinetics, Third Edition; K.J. Laidler; Pearson Education Pvt. Ltd., Singapore, 2004.
  7. Kinetics and Mechanisms of Chemical Transformation, First Edition; J. Rajaram and J.C. Kuriokose; Macmillan India Ltd., Delhi, 1965.
 
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