Molecular Orbital Theory
Objectives of the course
•
Wave mechanics / Atomic orbitals (AOs)
– The basis for rejecting classical mechanics (the Bohr Model) in the treatment of electrons
– Wave mechanics and the Schrödinger equation
– Representation of atomic orbitals as wave functions
– Electron densities and radial distribution functions
– Understanding the effects of shielding and penetration on AO energies
•
Bonding
– Review VSEPR and Hybridisation
– Linear combination of molecular orbitals (LCAO), bonding / antibonding
– Labelling of molecular orbitals (MOs) (σ, π and g, u)
– Homonuclear diatomic MO diagrams – mixing of different AO’s
– More complex molecules (CO, H2O ….)
– MO diagrams for Transition metal complexes
An introduction to
Molecular Orbital Theory
6 Lecture Course
Prof S.M.Draper
SNIAMS Institute 2.5 smdraper@tcd.ie 2
Lecture schedule
Lecture 1
Revision of Bohr model of atoms and Schrödinger equation
Lecture 2
Atomic wavefunctions and radial distribution functions of s and p orbitals
Lecture 3
Literature
More complex wavefunctions and radial distribution functions and electron shielding. Revision of Lewis bonding
Lecture 4
•
Book Sources: all titles listed here are available in the Hamilton Library
– 1. Chemical Bonding, M. J. Winter (Oxford Chemistry primer 15)
Oxford Science Publications ISBN 0 198556942 – condensed text, excellent diagrams
– 2. Basic Inorganic Chemistry (Wiley) F.A.Cotton, G. Wilkinson, P. L.
Gaus – comprehensive text, very detailed on aufbau principle
Revision of Hybridisation. Molecular orbitals / LCAO.
1st
Lecture 5
Labelling MO’s.
Lecture 6
– 3. Inorganic Chemistry (Prentice Hall) C. Housecroft, A. G. Sharpe – comprehensive text with very accessible language. CD contains interactive energy diagrams
MO approach to more complex molecules and CO bonding in transition metals complexes
row homonuclear diatomics, BeH2
– Additional sources:
•
Wave mechanics / Atomic orbitals (AOs)
– The basis for rejecting classical mechanics (the Bohr Model) in the treatment of electrons
– Wave mechanics and the Schrödinger equation
– Representation of atomic orbitals as wave functions
– Electron densities and radial distribution functions
– Understanding the effects of shielding and penetration on AO energies
•
Bonding
– Review VSEPR and Hybridisation
– Linear combination of molecular orbitals (LCAO), bonding / antibonding
– Labelling of molecular orbitals (MOs) (σ, π and g, u)
– Homonuclear diatomic MO diagrams – mixing of different AO’s
– More complex molecules (CO, H2O ….)
– MO diagrams for Transition metal complexes
An introduction to
Molecular Orbital Theory
6 Lecture Course
Prof S.M.Draper
SNIAMS Institute 2.5 smdraper@tcd.ie 2
Lecture schedule
Lecture 1
Revision of Bohr model of atoms and Schrödinger equation
Lecture 2
Atomic wavefunctions and radial distribution functions of s and p orbitals
Lecture 3
Literature
More complex wavefunctions and radial distribution functions and electron shielding. Revision of Lewis bonding
Lecture 4
•
Book Sources: all titles listed here are available in the Hamilton Library
– 1. Chemical Bonding, M. J. Winter (Oxford Chemistry primer 15)
Oxford Science Publications ISBN 0 198556942 – condensed text, excellent diagrams
– 2. Basic Inorganic Chemistry (Wiley) F.A.Cotton, G. Wilkinson, P. L.
Gaus – comprehensive text, very detailed on aufbau principle
Revision of Hybridisation. Molecular orbitals / LCAO.
1st
Lecture 5
Labelling MO’s.
Lecture 6
– 3. Inorganic Chemistry (Prentice Hall) C. Housecroft, A. G. Sharpe – comprehensive text with very accessible language. CD contains interactive energy diagrams
MO approach to more complex molecules and CO bonding in transition metals complexes
row homonuclear diatomics, BeH2
– Additional sources: