Molecular structure and vibrational spectra

Abstract

This chapter deals with two very important aspects of modern ab initio computational chemistry: The determination of molecular structure and the calculation, and visualization, of vibrational spectra. It deals primarily with the practical aspects of determining molecular structure and vibrational spectra computationally. Both minima (i.e., stable molecules) and transition states are discussed, as well as infrared (IR), Raman, and vibrational circular dichroism (VCD) spectra, all of which can now be computed theoretically.