This page covers the following topics related to Theoretical Chemistry :
The Roles of Theory in Chemistry, The Laboratory-Theory Interface: What do
Experiments Measure?, What is Present Day Theoretical Chemistry About, chemical
kinetics, Oxidation numbers and electronegativities, Lewis acid-base concepts,
Woodward- Hoffmann rules spectroscopy, Diffusion of gases in a polymer,
Solvation of anions, Classical Newtonian Dynamics, Quantum Dynamics, Large
Biomolecules and Polymers, Mixed Classical and Quantum Dynamics, The Car-Parrinello
Method, etc.
There are already a
range of textbooks available that aim to help chemistry students develop their
mathematical knowledge and skills. This guide is not intended to replace those,
or indeed the notes provided by your lecturers and tutors, but instead it
provides an additional source of material presented in a quick reference style
allowing you to explore key mathematical ideas quickly and succinctly.
This lecture note explains a number of chapters on advanced topics
in various aspects of modern theoretical chemistry. Topics covered includes:
approximation methods, atomic and molecular electronic structure, molecular
spectroscopy, collision theory and chemical kinetics.
This note covers the following topics: Stretching Interactions,
The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals
Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge
Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of
Formation.