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.

 

12.00
Unit II: 
Electron Correlation 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 III: 
Basis Sets

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. 

12.00
Unit IV: 
Geometry Optimization and Frequency Calculations

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.

12.00
Unit V: 
Some applications of Computational 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.

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: 
2017-2018
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