Department of Chemistry s2

Lecture Plan

Dr. Pranita,

Department of Chemistry,

V.B.U, Hazaribag. Sub: - Physical Chemistry

M.Sc. Semester IV, Paper- xiv

Unit Topic No. of Lectures 1.Energy of The hydrogen molecule ion. 2 Molecules and Evaluation of Ψ& Ψ2 1 wave functions Electronic energy of molecules. 2 Hybrid Orbitals-Combination of of 1S and 2p 2 orbital 2 Combination of 2s and two 2p orbitals. 2 Combination of 2s and three 2p orbitals. 2_ 13

2. Hartree Fock Hartree Fock Theory. 1 Theory Born-oppen heimer Approximation. 2 Slater Condon rules 2 Hartree Fock equation 2 Koopman’s Theorem 2 Roothann’s equestion 2_ 11

3.Semi-Empirical Application of HMO theory 1 Theories HMO theory to Benzene 2 Hetro nuclear conjugated system 1 Hetro nuclear conjugated system-Pyrrole 2 Pyridine(HCS) 2 Extended Huckel Theory 1 The pariser Parrpople methods 1 (PPP) Methods 2 Its treatment to Ethene 1 PPP methods & Its treatment to –Butadiene 2_ 15

4. Density Density Fuctional Theory 1 Fuctional Theory Hohenberg-Kohn Theorems 2 H-K Theorems 1 Kohn-Sham Equations 2 DFT 1 Density functional theory & its Applications 2_ 9

5. Scattering Scattering Theory 1 Theory. Scattering cross –section 2 Scattering Length 1 Low energy Scattering theory 2 Charge particle scattering 1 Coulomb Wave Function 2 Resonance Scattering 1 Breit-wigner formula 2 Levinson’s theorem 2 Application of scattering theory 1 Square well potential 2 Bound states 1 Resonance 1 Proton-Proton Scattering 1 Numerical problem based on quantum 2_ Chemistry 22

Lecture Plan

Dr. Pranita,

M.Sc. Semester IV, Paper- xiii

Two Units Allotted

Unit Topic No. of Lectures 2.Organic Electrically Conducting Organic Solids 1 Solids Organic Metals-conjugated systems-Doped poly acetylene 2 Polyparaphenylene 1 Poly Pyrrole 1 Organic charge transfer complexes-New 2_ Superconductors. 7 3. Phase Thermodynamic classification of phase transitions 1 Transitions Application of G-T diagram 1 Stable phases & meta stable phases 1 Kinetic of phase transitions 1 Critical size of nuclei 1 Rate equation-Nucleation Rate 1 Over all Transformation rate 1 Avramic equation 1 Factors that influence the kinetics of phase transitions 1 Order –disorder transition 1 1_ 10

Lecture Plan

Dr. Pranita,

M.Sc. Semester IV, Paper- xv

Three Units allotted

Unit Topic No. of Lect ures 1. Introdu Dynamics of reaction 1 ction to Mechanism of activation 1 molecular Concept & shap of potential energy surfaces 1 reaction Rate of rection on theoretical potential energy surfaces 2 dynamics Determination of position & properties of transition 2 state on the surfaces Dynamic calculation vs Transition state theory . 2_ 9 3. Catalysis & General Mechanism & Kinetics of catalytic reaction 1 Oscillatory Arrhenius intermediates 1 Behaviour Vant Hoff intermediates 1 Theory of Acid-Base Catalysis 1 Effect of salt on acid-base catalysis 1 Bronsted Catalysis Law 1 Linear free energy relationship 1 Hammet equation 1 Oscillatory reactions 1 Lotka-Voltra Model 1 B-Z reaction and its mechanism 2_ 12 4.Study of fast Flash photolysis 1 reactions Relaxation technique 1 NMR Method 1 Molecular beam & shock tube kinetics 1 Stop Flow method 1 Isomerisation 1 Photo dissociation & recombination reactions 2_ 8

Ref. Book-

1. Physical Chemistry-P.W. Atkins 2. Principles of Quantum Chemistry-Cambridge University Press-Dr.R.Y.Parsad

3. Quantum Chemistry by-I.M.Levine

4. Quantum Chemistry-T.Veszpremi & Feher

5. Quantum Chemistry-J.P.Lowe

6. Chemical Kinetics –Laidler,TMH

7. Physical Chemistry –Barrow, Atkins

8. Introduction to Solid-Azaroff,TMH

9. Solid state Chemistry -CNR Rao,Mercel Deeker ,New York

10. Quantum Chemistry –J.M.Anderson & W.A.Benjamin, New York.

11. Physical Chemistry –R.A.Alberts ,Wiley ,Eastern Ltd.