The extraction of microscopic information on electronic structure of molecules from experimental diffraction data.Supervisor: prof. Ing. Stanislav Biskupič, DrSc.
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|Project description:||The purpose of the project is to combine high precision and high quality X-ray diffraction data (obtained at the Slovak University of Technology) with quantum chemical calculations on some transition metal compounds. The aim is to obtain accurate electron density plots, and the other quantum chemical information from the fitted quantum mechanical wavefunctions. It is expected that the properties obtained will more accurate and realististic than either theory or experiment alone. We intend to use the TONTO program which has been well documented in the literature in several papers. Important is also the fact, that due our collaboration we are able to incorporate a new features into the software, which from our point of view better contribute to understanding the relation electronic structure - properties.|
|Kind of project:||Bilaterálna spolupráca ()|
|Department:||Department of Physical Chemistry (IPC FCFT)|
|Project status:||Successfully completed|
|Project start date :||01. 01. 2006|
|Project close date:||31. 12. 2008|
|Number of workers in the project:||2|
|Number of official workers in the project:||0|