Computational Chemistry

Paper Code: 
CHY - 426(D)
Credits: 
3
Contact Hours: 
45.00
Max. Marks: 
100.00
13.00
Unit I: 
Molecular Mechanics and Semi-empirical 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 Schödinger 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.

 

9.00
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.

 

9.00
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 .

 

7.00
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-butadirne, 1-fluoropropane, vinyl alcohol,  isodesmic and isogyric reactions, Natural Orbital Analysis.

 

7.00
Unit V: 
Some applications of Computational Chemistry

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.

 

Essential Readings: 

1. Exploring Chemistry with Electronic Structure Methods- by James B. Foresman 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

             4.   Introduction to computational chemistry by frank Jensen, John willey &                    sons, 2

Academic Year: 
2017-2018
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