COMPUTATIONAL CHEMISTRY

Paper Code: 
CHY 426
Credits: 
4
Contact Hours: 
60.00
Max. Marks: 
100.00
Objective: 

Course Objective(s) :

This course will enable the students to –

gain the knowledge of different methods, techniques and basic concepts of computational chemistry so that the students will be able to use computational chemistry to solve inorganic chemistry, organic chemistry and physical chemistry.

Course Outcomes (COs):

Course Outcomes

Teaching Learning Strategies

Assessment Strategies

After the completion of this course, students will be able to-

CO164-understand the scope of computational chemistry, compare different methods of computational chemistry and describe the electronic structure and semi-empirical methods.

CO165-comprehend the principles and applications of advanced computational techniques.

CO166- describe the concept of basis Set, potential energy surface and different terms related to computational calculations.

CO167-discuss the applications of Density Functional Theory (DFT) to determine aromaticity indices, electron affinity, electrophilicity and nucleophilicity indices,  chemical potential and thermodynamic properties.

CO168-analyze phase transformations in materials and discuss using the descriptors of phase transition.
  • Interactive lectures
  • Tutorials
  • Group discussions
  • Use of models
  • Digital learning
  • Problem solving sessions
  • Assertion and Reasoning

 
  • Oral and written examinations
  • Assignments
  • Quiz

 

 
 


 

 

12.00
Unit I: 
Computational Chemistry I

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: AM1, MNDO-PM3, limits and advantages of semi-empirical methods.
functional theory, local density methods, gradient corrected methods, hybrid methods.

 

10.00
Unit II: 
Computational Chemistry II

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

12.00
Unit III: 
Computational Chemistry III

slater and Gaussian type orbitals, split-valence sets, polarization and diffuse functions, classification of basis sets, even- and well-tempered basis sets, Pople style basis sets, Dunning-Huizinga 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(giving suitable example), calculation of activation and reaction enthalpies, isodesmic and isogyric reactions.

14.00
Unit IV: 
Applications of Computational Chemistry I

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 (e.g.- glycine cation), dipole moment, electrostatic potential (acetyl chloride & acetamide), calculation of NMR parameters in transition metal complexes, application of Hybrid-DFT to Homogenous catalysis.

12.00
Unit V: 
Applications of Computational Chemistry II

Phase Transformations: Definition and significance. Structural properties and optical properties of ZnS, Hydrostatic Pressure and Phase Transformation: Effects on the structural properties, Phase transformations under hydrostatic pressure. Calculation of pressure-dependent energy profiles.
Descriptors for Phase Transformation: Determination of transition pressures and temperatures, Analysis of structural changes, such as bond lengths, angles, and coordination environments under pressure, Calculation of bandgap and density of states, for different phases. Optical Properties: Calculation of absorption spectra and refractive index. Phase Diagram and Phase Stability: Construction and interpretation, Phase stability and phase coexistence regions, Thermodynamic factors governing phase transformations.

 

Essential Readings: 
  • Exploring Chemistry with Electronic Structure Methods, J. B. Foresman and A. Frisch, Gaussian, Inc.
  • Introduction to Computational Chemistry, F.Jensen; John wiley &sons, 2001.

 

References: 

SUGGESTED READINGS:

  • Ab Initio Molecular Orbital Theory, W.J. Hehre, L. Radom, P.R. Schleyerand J. Pople; John Wiley.
  • Computational Chemistry, A.C. Norrin; John Wiley& Sons.

e-RESOURCES:

 

Academic Year: 
2023-2024
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