Computational Chemistry Using Modern Electronic Structure Methods

Stephen Bell and Trevor J. Dines

Division of Electronic Engineeering and Physics, University of Dundee, Dundee DD1 4HN, United Kingdom

Babur Z. Chowdhry

Vibrational Spectroscopy Center, School of Science, University of Greenwich, Medway Campus, Pembroke, Kent ME4 4TB, United Kingdom

Robert Withnall

Wolfwon Centre for Materials Processing, Brunel University, Uxbridge, Middlesex UB8 3PH, United Kingdom

Abstract

In this article we provide a concise introduction to modern quantum chemical methods for molecular modeling and the calculation of molecular properties. We show that ab initio methods, which include treatment of electron correlation, lead to calculations of molecular geometries and spectroscopic properties that are very close to experimental data. The required input for an electronic structure calculation is discussed in detail, in particular how atomic orbitals may be represented by Gaussian basis functions and how the molecular geometry can be represented by the Z-matrix method. The results of some calculations on simple molecules are presented, enabling a comparison to be made between three popular methods, with various basis sets, and experimental data.

Journal of Chemical Education 2007, 84, 1364              Full Text (PDF)

-- ThanhTruong - 11 Jul 2007