Gold , theoretical chemistry

Theoretical Chemistry of Gold - From Atoms to Molecules, Clusters, Surfaces and the Solid State... 

Pyykkd, P. (2004) Theoretical Chemistry of Gold. Angewandte Chemie International Edition, 43, 4412-4456. 

The collection of these new observations has attended a revived interest in the theoretical chemistry to explain the behavior of the heaviest elements of the Periodic Table on the basis of relativistic effects, which are specially important for elements with a high nuclear charge.4-6 It is only through the consideration of the relativistic effects that a deeper understanding of the chemistry of gold has emerged.7... 

This article is divided into two sections. In the first section, we overview the recent computational electrodynamics studies that have been performed on metallic (silver or gold) particles with an emphasis on problems of more interest to chemistry, such as the detection of molecules through adsorption-induced shifts of the plasmon resonance wavelength. In the second section, we turn our attention to a subject of more direct interest to theoretical chemistry, namely the calculation of SERS intensities using electronic stmcture methods. The challenge to the electronic structure community here is how to treat the interaction of an electronically localized system like a molecule with an electronically delocalized structure like a metal particle that is tens of nanometer in dimension. There have been attempts at dealing with this problem that we will describe, but this is a field that is still in a relatively primitive state, so our review will also consider new developments in the field that are likely to be important in the future. 

Theoretical chemistry of gold. II, P. Pyykko, Inorg. Chim. Acta., 2005, 358,4113. 

Pyykkd, P., Hakala, M.O. and Zaleski-Ejgierd, P. (2007) Gold as intermolecular glue a theoretical study of nanostrips based on quinoline-type monomers. Physical Chemistry Chemical Physics, 9, 3025-3030. 

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