Course

Unit I

Quantum Chemistry – IntroductionOrigin of quantum mechanics, de Broglie relationship, the uncertainty principle (no derivation); Postulates of quantum mechanics: postulate I wave functions, postulate II – Operators in quantum mechanics, operator algebra, postulate III eigen values, eigen value equations, postulate IV Expectation value, postulate V time dependent and time independent Schrodinger equation.

Unit II

Applying Schrodinger equation to various general systemsTranslational motion of a quantum entity (particle in one-dimensional box and three-dimensional box); vibrational motion (harmonic oscillator); rotational motion (rigid rotator, particle on a ring and particle on a sphere); angular momentum.

Unit III

Atomic structure Hydrogen and hydrogen-like atoms; Multi electron systems- variation methods, perturbation methods, application to the ground state of helium atom, SCF method; Slater Determinant, Rule of antisymmetry; Atomic Term Symbols.

Unit IV

Chemical BondingHydrogen molecule ion and hydrogen molecule – molecular orbital and valence bond theory, homo- and hetero- nuclear diatomic molecules from VB and MO theory, the concept of directed valences and hybridization; quantum mechanics in band theory of metallic solids

Unit V

Electronic structure of polyatomic systems: Computational quantum chemistrySemi empirical and ab-initio methods; QM approximations, Details of HMO and EHMO and its application to chemical bonding in unsaturated molecules (ethylene, 1,3-butadiene etc); Details of SCF procedure, Hartree and Hartree Fock methods (up to ground and excited states of hydrogen molecule); the basis sets, STOs and GTOs, nomenclature of basis sets, basis set errors, introductory ideas on DFT.

TEXTBOOKS1.Ira N. Levin, Quantum Chemistry, 6th Edition, Prentice-Hall, 20082.Peter Atkins, Ronald Friedman, Molecular Quantum Mechanics, 4th edition, Oxford university press3.R K Prasad, Quantum Chemistry, New Age International (P) LTD publishersREFERENCES1.Andrew R Leech, Molecular Modelling Principles and Applications, 2nd Edition, Pearson Education.2.Donald A. McQuarrie, Quantum Chemistry, Viva Books2016.