Junior Research Group

Computational Molecular Physics

Welcome to the homepage of Computational Molecular Physics.

Computational chemistry is represented at the Institute for Ion Physics and Applied Physics since 1999 when ao. Univ.-Prof. Michael Probst joined the institute and founded the working group (German: Arbeitsgruppe, in short AG) AG Computational Chemistry (CC). The aim of AG CC is to investigate the behaviour of solids, clusters and molecules via computer modelling. Ever since, Prof. Probst supervised many students, among them Andreas Mauracher (Dr. in 2009) and Stefan E. Huber (PhD in 2014).

After extended stays abroad of both, Dr. Mauracher and Dr. Huber, in Sweden and Germany, they returned to Innsbruck to work here as PostDocs. Although working on different projects, they could manage to free some time which they dedicated to common research problems resulting in independent publications.

In 2017, Andreas Mauracher received his Venia Docendi in the field of molecular physics and on the basis of a FWF Stand Alone Grant the Junior Research Group Computational Molecular Physics was established in summer 2017.


CCI_2019 The CCI 2019 is deticated to the calculation of total electron impact cross sections. Collisions of electrons with matter causing ionization are among the most fundamental prosseses in collision physics. The knowledge of (total) cross sections for electron-impact is of basic importance to many applications such as low-temperature prosessing plasmas, fusion edge plasma, gas discharges, planatary, stellar and cometary atmospheres, radiation chemistry, mass spectrometry and chemical analysis. [1] Two widely established methods are the Deutsch-Märk (DM) method [2] and the binary-encounter-Bethe (BEB) method [3, 4]. In particular, the DM method has its origin at our Institute of Ion Physics and Applied Physics and was developed by Prof. Hans Deutsch (Uni Greifswald, Germany) and Prof. Tilmann Märk.

[1] H. Deutsch, K. Becker, M. Probst, T. D. Märk. Chapter 3 The Semiempirical Deutsch-Märk Formalism. A Versatile Approach for the Calculation of Electron-Impact Ionization Cross Sections of Atoms, Molecules, Ions, and Clusters. Advances in Atomic, Molecular and Optical Physics 57, 87-155 (2009). DOI: 10.1016/S1049-250X(09)57003-6
[2] H. Deutsch and T. D. Märk, International Journal of Mass Spectrometry 79, R1 (1987). DOI: 10.1016/0168-1176(87)83009-4
[3] Y. K. Kim and M. E. Rudd, Physical Review A 50, 3954 (1994). DOI: 10.1103/PhysRevA.50.3954
[4] Y. K. Kim, M. A. Ali and M. E. Rudd, Journal of Research of the National Institute of Standards and Technology 102, 693 (1997). DOI: 10.6028/jres.102.046

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