Computational Chemistry

Paper Code: 
CHY - 426(D)
Credits: 
3
Contact Hours: 
45.00
Max. Marks: 
100.00
13.00
Unit I: 
The Theoretical Background
The Schrodinger reaction, moleculer Hamiltonian, atomic unit, Born-Oppenheimer approximation Hartee-Fock theory, molecular orbitals, basis sets, the variation principle, Rootham-Hall equation, open shell methods,  electron correlation methods, configuration interaction, full CI, limited configuration interaction, Mφller-Plesset perturvation theory, density functional theory, hybrid functionals, integration grids and DFT calculations complete basis set extrapolation.
 
9.00
Unit II: 
Computational Method and Model Chemistries
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, different theoretical levels and basis sets, open shell and closed shell models.
 
9.00
Unit III: 
Geometry Optimization and Frequency Calculations
Introduction to potential energy surface (PES), local minimum, global minimum, and saddle point, locality minima, convergence criteria, locality transition structures, frequency calculations, zero-point corrections, thermochemistry, some illustrative examples: ethylene, 1,3-butadirne, 1-fluoropropane, vinyl alcohol
 
7.00
Unit IV: 
Basis Set Effects
Minimal basis sets, split vaence basis sets, polarized basis sets, diffuse functionshigh angular momenture basis sets, some illustrative examples of the selection of appropriate basis set for a particular calculation : HF bond length, M-C band length, in M(CO)6 (M= G , MO, W)
 
7.00
Unit V: 
Theoretical Study of Some Simple Reactions
Butane- isobutane, isomerzation energy, rotational barrier between staggered and eclipsed, forms of ethane, different conformers of butane ( anti, anticlinal and gauche), acetaldehyde-ethylene oxide isomerization energy, different molecular orbital(( HOMO, HOMO-1, LUMO) of ethylene and 1,3-butadiene.
 
Essential Readings: 
  1. Exploring Chemistry with Electronic Structure Methods- by James B. Furesman and A. Frisel, Gaussian, Inc. Pittsburge, PA
  2. Ab Nitro Molecular Orbital Theory by W.J. Jlehre, L. Radom, P.V.R. Schllyer and J.A. Pople, John Willy & Sons
  3. Computational Chemistry by A.C. Norrin, John Willy
 
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