Konferenzservice Mandl

Zusammenfassung: Vibrational spectroscopy is a particularly powerful tool for non-destructive characterisation of molecular systems. Besides routine analysis in a wide range of domains (food science, archaeology, astrophysics, medicine), numerous applications in molecular science, such as speciation, conformational analysis, molecular design and reactivity monitoring, can be based on the modelling of vibrational effects.

In recent years computational chemistry provides powerful tools for the modelling of such properties in the gas, liquid and solid phase although anharmonicity, resonances, environmental and dynamic effects render the problem non-trivial.

Several computational aspects will be emphasised in the present symposium: the quality of the potential electronic surface, time-dependent and time-independent approaches to the study of vibration, the treatment of the condensed phases (solvent, surfaces and bulk), the computation of intensities and possible ways to overcome actual limitations due to the size of the treated systems.

The performance of modern methods will be critically reviewed and their relative merit.