Faculty of Science

Objectives

To explore the use of physical concepts in the interpretation of chemical knowledge and the behaviour of moving electrons in atoms and molecules with emphasis on problem solving.

Contents

The idea of quantum mechanics; wave nature of matter; Bohr’s atomic theory; operator algebra, Ladder operators; Postulates of Quantum Theory, the Hamiltonian; the Average–value theorem; measurement and uncertainty; Particle in a one–dimensional box, 3–dimensional box, Harmonic oscillator; angular momentum; approximation methods; Hydrogen atom-hydrogenoid ions; General solutions of the Schrödinger Equation for the H-atom; Orbital wave functions; probability of electron density; Rules for establishing electronic configurations; Periodic classification of the elements; Slater’s orbitals; self-consistent field approximation; The helium atom; Atomic states; Russell–Saunders coupling; Atomic spectroscopy; Linear combination of atomic orbital (LCAO) molecular orbital approximation method for molecules; Homonuclear diatomic molecules; Heteronuclear diatomic molecules; LCMO treatment of the hydrogen molecule ion; Determination of bonding and anti-bonding wave functions; The General Theory of Slater and Paching. Heteronuclear diatomic molecules; pi-electron energy and aromaticity beyond the orbital approximation (Theories of Kolos and Wolniewicz); Hartree-Fock wave functions; Dissociation and binding energies in diatomic (homonuclear and heteronuclear) molecules; Applications of quantum chemistry: case of mesomerism of organic compounds.

Prerequisite: