Sebastian Erfort

Doctoral Student
Institute for Theoretical Chemistry
Rauhut Group


+49 711 685-69076

Pfaffenwaldring 55
70569 Stuttgart
Room: 8.167


With the significant progress in experimental spectroscopy in the last decades resolution of rotational features has become achievable. Computationally generated data can help interpret these complex spectra, add missing information (e.g. in experimentally not accessible regimes) or make predictions.

Within my PhD I work on the calculation of rovibrational intensities. Starting with infrared intensities where literature is readily available and theory is well established the first part of my work is to understand and put together the different quantities needed for the calculation of IR intensities and implement them within the Molpro program system. The second topic I want to address are Raman intensities, where few publications exist and theory is not well, if at all developed. Thus probably the biggest obstacle will be to come up with the equations. Having accomplished that the next step will again be the implementation within Molpro to be able to calculate extensive spectra.

Besides the difficulties regarding the theoretical treatment an efficient integration into the code will be a challenging task as well because of the high density of states and the huge amount of transitions to be considered as a consequence. However our group has a lot of experience in dealing with computationally challenging tasks and we are in contact with research groups well experienced in that field.

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