VIBRAMAN · Theoretical simulation of vibrational spectroscopies based on the Raman effect

Theoretical simulation of vibrational spectroscopies based on the Raman effect

The scientific objective of the VIBRAMAN project is to develop and apply computational strategies based on quantum chemical methods (density functional theory and wavefunction-based methods) to simulate electronic and vibrational spectroscopies. The project focuses on the theoretical description of UV/Vis photoabsorption, resonance Raman (RR) scattering, IR/UV sum-frequency generation (SFG) and photoelectron spectroscopy. These processes are investigated with original theoretical approaches developed by Dr. J. Guthmuller and are employed to interpret experimental spectra in close collaboration with experimental developments performed by the project partners. In particular, the results provide understanding of the molecular properties and precious help in the design of new photocatalysts for the production of hydrogen, sensitizers for dye sensitized solar cells (DSSC) and nonlinear optical materials. The simulations also provide fundamental assignments of spectroscopic data for small to medium sized organic molecules. In the project, the investigations have focused on the assessment of different quantum chemistry methods for the calculation of excitation energies, RR intensities as well as for the determination of ionization potentials and vibrational structure in photoelectron spectra, on the improvement of RR simulations by including Herzberg-Teller (HT) effects, on the determination of excited state structures and vibrational coordinates involved in electron transfer processes. Specific applications, in cooperation with experimental partners, were performed on transition metal complexes for DSSCs, on new photocatalysts for hydrogen generation, on solid supported lipid films for the designing of biodevices and on gold nanoclusters. In this frame, simulations have allowed assignment and interpretation of the main characteristics of the observed spectra. This has contributed to the identification of the electronic states and/or vibrational modes playing an important role in the investigated processes. For example, intermediates were identified in the photocatalytic reaction leading to the generation of molecular hydrogen, HT contributions and effects of the interaction with a gold cluster were investigated on the RR spectra, molecular orientation was determined at film interfaces to better understand the organization of lipids and Rydberg states were assigned for compounds present in the atmosphere and in interstellar space. Additionally, the VIBRAMAN project has enhanced the scientific and management competencies of Dr. J. Guthmuller. This was realized via several international and national scientific collaborations, via the participation to the COST Actions PERSPECT-H2O and XLIC, via the organization of conferences, via the presentation of talks and posters at international meetings, via the publication of several papers in peer reviewed journals, via the supervision of engineer, master and PhD students and via teaching duties at the Gdansk University of Technology (GUT). Finally, Dr. J. Guthmuller obtained the degree of habilitation and succeeded in getting new funding. This establishes him as an independent researcher and demonstrates his successful integration at the GUT.

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