Staff Members
Jacek Koput, Prof.
Room: 1.32
Phone: +48 61 829 1588
e-mail: koput[at]amu.edu.pl
RESEARCH PROFILE
Accurate ab initio predictions of the potential energy surfaces and the vibration-rotation energy levels of molecules performing large-amplitude motions. Analysis of the high-resolution vibration-rotation spectra of small nonrigid molecules.
Selected publications
- J. Koput "Ab initio structure and vibration-rotation dynamics of the formyl and isoformyl cations, HCO+/HOC+" J. Chem. Phys. 150, 154307 (2019)
- J. Koput "Ab initio structure and vibration-rotation dynamics of germylene, GeH2" J. Comput. Chem. 40, 1911 (2019)
- J. Koput "Ab initio potential energy surface and vibration-rotation energy levels of disilicon carbide, CSi2" J. Mol. Spectrosc. 342, 83 (2017)
- J. Koput "Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxide" J. Comput. Chem. 38, 892 (2017)
- J. Koput "Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2" J. Comput. Chem. 37, 2395 (2016)
- J. Koput "Ab initio ground-state potential energy function and vibration-rotation energy levels of imidogen, NH" J. Comput. Chem. 36, 1286 (2015)
- J. Koput "Ab initio spectroscopic characterization of borane, BH, in its X1Σ+ electronic state" J. Comput. Chem. 36, 2219 (2015)
- P. Malyszek, J. Koput "Accurate ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide" J. Comput. Chem. 34, 337 (2013)
- J. Koput "The ab initio ground-state potential energy function of beryllium monohydride, BeH" J. Chem. Phys. 135, 244308 (2011)
- J. Koput "The ground-state potential energy function of a beryllium dimer determined using the single-reference coupled-cluster approach" Phys. Chem. Chem. Phys. 13, 20311 (2011)