Electronic Structure of Molecules

In terms of ‘‘essentials’’ this topic may seem advanced but with the availability of fast personal computers and some 50 years of development, quantum chemistry is now a standard aspect of chemistry. As such, undergraduates should have some awareness of the standard methods and we will use a program set up for personal computers (PCLOBE). There are a number of excellent modern large scale quantum chemistry programs that will run on personal computers but they are expensive and=or complicated to install. The main advantage of PCLOBE is that, while much of it is obsolete for research, it is easy to install on Microsoft systems and very easy to use. Now that we have a better understanding of where the H-atom orbitals come from, the next topic should be the electronic structure of molecules. From Chapter 16, you should now have a better understanding of the use of linear algebra for orbital calculations. This might have been an advanced topic 10 years ago but today Hartree-Fock-Roothaan calculations are the foundation of more exotic methods; so undergraduates need to be aware of what is now a basic method.