Accurate ab-initio calculation of the potential energy hypersurface of ozone for the theoretical molecularSupervisor: Mgr. Filip Holka, PhD.
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|Project description:||The project is focused on ab-initio calculation of the global potential energy hypersurface (PEH) of the ground electronic state of ozone, with an acceptable accuracy for further use in rotation-vibration spectroscopy. In order to accopmplish this goal, we carefully investgate the convergence of PEH to the limit of the complete basis set, relativistic effects and the contriburion of the inner shell electrons. The important part of the task is the calculation of of adiabatic correction and the analysis of its onfluence to the overall shape of hypersurface. According to the mentioned analysis, we will propose the optimal theoretical approach, suitable for the construction of PEH, and realize the compute counting the grid of 6000 points.|
|Kind of project:||VEGA ()|
|Department:||Institute of Materials (MTF)|
|Project status:||Successfully completed|
|Project start date :||01. 01. 2010|
|Project close date:||31. 12. 2011|
|Number of workers in the project:||5|
|Number of official workers in the project:||5|
The following table shows the researcher workers who have been assigned official roles in a project.
|Bc. Alena Micháliková||administratíva|
|Mgr. Filip Holka, PhD.||zodpovedný riešiteľ|
|RNDr. Andrej Antušek, PhD.||spoluriešiteľ|
|Mgr. Elena Malkin, PhD.||spoluriešiteľ|
|Mgr. Andrej Dobrotka, PhD.||spoluriešiteľ|