Properties and spectroscopy
Detailed insight into molecular structure and reaction dynamics is usually only possible by comparing theoretical data with spectroscopically observable properties. A particular concern of the CTCC is to ensure that new methodological advances are extended also to important spectroscopic techniques of relevance to its members, with emphasis on vibrational spectroscopies such as infrared and Raman spectroscopy, magnetic-resonance spect roscopies such as NMR and EPR, and X-ray spectroscopies such as XPS and XAS.
In line with our multiscale approach, our emphasis in the modeling of spectroscopic processes will be on local properties of extended system, such as the coupling between electronic and nuclear degrees of freedom (vibronic properties). By selective electronic excitations of a specific part of a molecule, either valence electronic excitations ( e.g. resonance Raman) or core-electron excitations (X-ray), detailed information about important regions of a molecular system can be obtained.