The employees of the Department carry out research in the field of molecular physics and quantum chemistry, developing tools that improve calculations of electric and optical properties of molecules and their complexes.
The Department also carries out research in the field of physics and astrophysics of the interstellar medium, based on available spectroscopic and photometric methods, in the spectroscopic range from infrared to ultraviolet. Based on this, the physical properties of the interstellar clouds themselves, as well as the atoms and molecules that are present in the interstellar medium (ISM), are studied.
Over the last decades, intensive development of quantum mechanical methods has been observed, making theoretical calculations an attractive alternative and important support to experimental investigation. In particular, quantum-mechanical calculations allow to predict values of linear and nonlinear electric, magnetic, and optical properties, including those difficult to be measured experimentally.
The Department of Theoretical Physics and Astrophysics of Kazimierz Wielki University in Bydgoszcz develops basis sets designed for calculation of electric, magnetic and optical properties of both, isolated and interacting molecules. Despite their small size, developed basis sets yield results of the quality provided by much larger all-purpose basis sets. In our group, calculations of small molecules’ electric and optical properties, including those interaction-induced, are carried out using accurate methods based on the coupled cluster theory (CC). Additionally, we study interactions in complexes of biological importance, as well as parameters of nuclear magnetic resonance (NMR) spectra of organic molecules, using methods based on the density functional theory (DFT).
Spectroscopy is an important and often irreplaceable tool in various areas of our lives, such as industry, medicine, safety or environmental protection. Therefore, access to precise spectroscopic data has become increasingly important. Such high-precision data is crucial e.g. for monitoring the content of gases responsible for global warming in the Earth's atmosphere. Our Department conducts ab initio calculations of the surfaces of intermolecular and interatomic interactions as well as molecular and atomic properties necessary for modelling the shapes of spectral lines, using various models taking into account effects such as Dicke narrowing, velocity-dependent effects, spectral line mixing, and collision-time asymmetry. These studies allow for development of new standards for the analysis of experimental data, enabling preparation of much more accurate spectroscopic databases.
Scientific research carried out in the Department in the field of Astrophysics is focused on the physics of Interstellar Medium (ISM). Carried out work focuses on the study of the distribution and physical parameters of atoms and molecules based on spectroscopic data of diffuse and translucent interstellar clouds. The results obtained in these investigations can be used not only to describe the properties of the clouds themselves, but also to test theoretical model results or experimental data obtained in laboratories.
Tomasz Weselak, since his employment in October 2003, has been the head of two university research grants and a co-executor of two external grants from the National Science Centre and the Ministry of Science and Higher Education.
This work has led to the development of a foundation for determination of physical parameters of simple molecules in interstellar clouds. International collaboration during this period included the following research centers: Universidad Catolica del Norte, Antofagasta (Chile), Institute of Astronomy of the Russian Academy of Sciences (Russia), Korea University of Science and Technology, Daejeon (South Korea).
Angelika Baranowska-Łączkowska was principal investigator in four external scientific projects, among them two projects financed by Foundation for Polish Science. Following research centers participated in the research: Universidad de Santiago de Compostela (Spain), Technical University of Denmark (Denmark), Consiglio Nazionale delle Ricerche (Italy), Virginia Tech (USA), Wrocław University of Science and Technology, and Nicolaus Copernicus University.
