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Contents

Surfaces

Infra-Red Absorption Spectroscopy

Characteristics: Due to the surface selection rule, only molecular vibrational modes with transition dipole moment vectors aligned parallel to the surface normal can be observed in these spectra. Gives thereby information about molecular orientation of adsorbates.

Suggested Reading: Valhberg, Linares, Villaume, Norman, and Uvdal, Noradrenaline and a Thiol Analogue on Gold Surfaces: An Infrared Reflection−Absorption Spectroscopy, X-ray Photoelectron Spectroscopy, and Near-Edge X-ray Absorption Fine Structure Spectroscopy Study, J. Phys. Chem. C, 2011, 115, pp 165–175


Surface Enhanced Raman Spectroscopy

X-ray Photoemission Spectroscopy

Near-Edge X-ray Absorption Fine Structure

Solutions

Biological Systems/Complex Environments

Multi-purpose virtual spectrometer for large systems in complex environments

An overview of ongoing efforts from Barone's group aiming on implementation and validation virtual spectrometer for the building blocks of biomolecules in their natural environment. Integrated computational tool allows the computation of several kinds of spectra, including vibrational (e.g. IR, VCD), electronic (e.g. absorption, emission, ECD) as well as magnetic resonance (e.g. ESR, NMR) for both closed- and open-shell systems in vacuo and in condensed phases, and includes facilities for drawing, comparing, and modifying all the computed spectra. A number of test cases involving a combination of different spectroscopic ranges is discussed in order to point out strengths, limitations, and ongoing developments.

V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli and F. Lipparini, Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments Phys. Chem. Chem. Phys. 14 (2012) 12404-12422.


Transition Metal Systems

Prediction of novel compounds' spectroscopic properties

An important application of theoretical spectroscopic methods for transition metal compounds with unusual bonding situations is the prediction of their spectra for direct comparison with experiment. In this way, it is possible to validate the assumptions on these bonding features or even the existence of yet unknown molecules.

An example for a former study addressing several types of spectroscopies (rotational/vibrational/electronic/NMR) on the unusual tungsten-gold compound WAu12 is given in the following article:

J. Autschbach, B.A. Hess, M.P. Johansson, J. Neugebauer, M. Patzschke, P. Pyykkö, M. Reiher, D. Sundholm, Properties of WAu12, Phys. Chem. Chem. Phys. 6 (2004), 11.

Work along the same lines for other challenging systems is currently going on within the COST action CODECS, with a special focus on enhancing the predictive power of theoretical spectroscopic methods by combining several computational approaches and software packages.

Heavy-Element Compounds

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