Computational Chemistry

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.

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.

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.

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.

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