Computational Chemistry: Reviews Of Current Trends, Vol. 2

The contributions in this volume disclose results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations and the current analysis of developments and applications of the model core potential method. An area of fullerene research is described by results of state-of-the-art investigations into the reality of a highly elusive carbon-carbon bond reorganization process called Stone-Wales rearrangement, which leads to the buckminsterfullerene and other fullerenes. Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own "ab initio" studies.