Bunsentagung 2013

Bunsentagung 2013

The German Bunsen Society of Physical Chemistry invites on the occasion of the

112th Bunsentagung (Annual German Conference on Physical Chemistry)

to Karlsruhe Institute of Technology (KIT), from May 9 - 11, 2013                          


participants from EuChemMS organisations are also cordially invited

Main Topic: Theory meets Spectroscopy                                                                                                                            
Special Symposium
:  Electrochemical Interfaces
Industrial Symposium:  Physical Chemical in Industry and Industrial Exhibition                                         

The main topic of the Bunsentagung 2013 focuses on state-of-the-art research in the fields of theoretical spectroscopy as well as molecular characterisation using experimental spectroscopy guided by quantum chemistry. This also includes recent advances in experimental techniques that probe molecules in gas and condensed phases under precisely defined/controlled conditions as well as new developments in describing such systems theoretically at a predictive level.  

There is a long-standing research synergy between molecular spectroscopy and quantum chemistry. Both fields are interested in eigenstates and how these can be interconverted by electromagnetic radiation. In the last ten years, new experiments have increasingly been stimulated by computational predictions while theoretical approaches have often benefited from experimental benchmarks. This trend will accelerate further due to recent developments in both theory and spectroscopic measurement. Experimental advances include methods which allow for better-defined samples (e.g., mass and conformer selection of large molecular ions, ultralow temperature cooling schemes, surface immobilization methods, etc.) and their spectroscopic characterisation at highest frequency and time resolutions. This has in turn enabled spectroscopic probes and spectroscopic control of chemical change at unprecedented levels of precision − with ramifications for fields ranging from nanoscience and catalysis to photo-  and biophysical chemistry. In the last decades, novel quantum-chemical methods have been developed at a breathtaking pace, and as such they continue to be developed further. Today, a large variety of spectra can be simulated, many spectroscopic properties can be computed, larger molecular systems can be treated than before (e.g., in the framework of density-functional theory), and an extreme accuracy can be achieved (e.g., using coupled-cluster theory for rotational spectroscopy). Advanced time-dependent methods have been developed as well as efficient computational models to describe surface-bound systems and molecules in condensed phases (e.g., QM/MM methods, embedding schemes, and molecular dynamics simulations). Much recent work has been concerned with predictive-level treatments of electronically excited states and (non-radiative) transitions.

The main topic of the 112th Bunsentagung seeks to highlight the growing importance of the synergetic interplay between theory and spectroscopy in advancing the field of molecular chemical physics in the age of Moore´s law. As rapidly increasing computational resources become available, some areas of experiment are already being supplanted by predictive-level theoretical spectroscopy. Other areas of experimental spectroscopy, concerned with more complex molecular systems, can presently help to further develop theory by providing benchmarks.  Finally, certain areas of molecular spectroscopy (e.g., under extreme conditions) will remain inaccessible to accurate computational prediction for quite a while yet. Nevertheless, even here useful physical insight will result from quantum-chemical model calculations.

The talks of this symposium are intended to illustrate and further encourage this synergy between modern spectroscopy and state-of-the-art quantum-chemical calculations − in terms of examples ranging from molecules in gas-phase, through surface-bound to interacting-in-condensed-phase.