Computational Chemistry

Paper Code: 
CHY 143
Credits: 
4
Contact Hours: 
60.00
12.00
Unit I: 
Molecular Mechanics, Semi-Empirical Methods and Electron Correlation Methods

Introduction, Scope of computational chemistry.

Molecular mechanics / force field methods, the force field energy, advantages and limitations of molecular mechanics methods.

Electronic Structure Methods: The Schrödinger equation, molecular Hamiltonian, Born-Oppenheimer approximation, self-consistent field theory, Koopmans’ theorem, Hartee-Fock theory, restricted and unrestricted Hartree-Fock, the variation principle, SCF techniques, Rootham-Hall equation, semi-empirical methods: CNDO, MINDO, MNDO, AM1, MNDO-PM3, limits and advantages of semi-empirical methods.

Excited slater determinants, Configuration Interaction (CI), Multi-configuration Self-consistent Field (MCSCF), Complete Active Space Self-consistent Field (CASSCF), many-body perturbation theory, Møller-Plesset perturbation theory, Coupled Cluster (CC) methods, density functional theory, local density methods, gradient corrected methods, hybrid methods.

12.00
Unit II: 
Basis Sets, Geometry Optimization and Frequency Calculations

Slater and gaussian type orbitals, polarization and diffuse functions, split-valence sets, classification of basis sets, even- and well-tempered basis sets, pople style basis sets, Dunning-Huzinga basis sets, correlation consistent basis sets, extrapolation procedures, effective core potential basis sets.

Introduction to Potential Energy Surface (PES), local minimum, global minimum, and saddle point, convergence criteria, transition structures, frequency calculations, zero-point corrections, thermo chemistry, Intrinsic Reaction Coordinate (IRC) analysis, calculation of activation and reaction enthalpies, Some illustrative examples: ethylene, 1,3-butadiene, 1-fluoropropane, vinyl alcohol,  isodesmic and isogyric reactions, natural orbital analysis.

16.00
Unit III: 
Some Applications of Computational Chemistry in Organic Chemistry

Relative stabilities of cyclopropane, oxirane, azirane and phosphirane; aromaticity indices: Julg concept, Aromatic Stabilization Energies (ASE), Nucleus Independent Chemical Shift (NICS) values, magnetic susceptibility exaltation, 1H NMR chemical shift values of cyclopropenium cation, cyclopentadienyl anion, cyclobutadiene (antiaromatic) and benzene, electron affinity, electrophilicity and nucleophilicity indices,  chemical potential.

 

Application of DFT to Thermodynamic properties, Geometrics, Charges (eg-glycine cation), dipole moment, electrostatic potential (acetyl choride & acetamide), gas phase acidities and pKa values, supramolecular chemistry (quinhydrone complex), Dye Chemistry.

 

12.00
Unit IV: 
Applications to DFT in Inorganic Chemistry

The calculation of NMR parameters in transition metal complexes, Excitation energies of metal complexes with Time-dependent DFT, Application of Hybrid-DFT to Homogenous catalysis, DFT computation of Relative Spin – State and Energetics of Transition Metal    Compounds.

8.00
Unit V: 
Applications of DFT in Physical Chemistry

Phase transformation in ZnS under Hydrostatic pressure, Optical properties, Structural Properties, Phase Diagram.

References: 

1. Exploring Chemistry with Electronic Structure Methods; J. B. Foresman and A. Frisch, Gaussian, Inc.

2. Ab Initio Molecular Orbital Theory; W.J. Hehre, L. Radom, P.R. Schleyer and J. Pople; John Wiley.

3. Computational Chemistry; A.C. Norrin; John Wiley & Sons.

4. Introduction to Computational Chemistry; F. Jensen; John wiley & sons, 2001

Academic Year: 
2018-2019
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