| Autor: |
Ulenikov ON; Research School of High-Energy Physics, National Research Tomsk Polytechnic University, Tomsk 634050, Russia. Ulenikov@mail.ru., Bekhtereva ES; Research School of High-Energy Physics, National Research Tomsk Polytechnic University, Tomsk 634050, Russia. Ulenikov@mail.ru., Gromova OV; Research School of High-Energy Physics, National Research Tomsk Polytechnic University, Tomsk 634050, Russia. Ulenikov@mail.ru., Kakaulin AN; Research School of High-Energy Physics, National Research Tomsk Polytechnic University, Tomsk 634050, Russia. Ulenikov@mail.ru., Merkulova MA; Research School of High-Energy Physics, National Research Tomsk Polytechnic University, Tomsk 634050, Russia. Ulenikov@mail.ru., Sydow C; Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, D-38106, Braunschweig, Germany. s.bauerecker@tu-bs.de., Berezkin KB; Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, D-38106, Braunschweig, Germany. s.bauerecker@tu-bs.de., Bauerecker S; Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, D-38106, Braunschweig, Germany. s.bauerecker@tu-bs.de. |
| Abstrakt: |
Highly resolved spectra of the 16 O 35 Cl 16 O isotopologue of chlorine dioxide were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer in the region of the ν 3 band. The analysis was made in the frame of the spin-rotational effective Hamiltonian (in A-reduction and I r -representation) taking into account spin-rotational coupling operators up to the sixth order and the corresponding reduction of the Hamiltonian. The mathematical description of the ro-vibrational spectra was implemented to the specially created computer program ROVDES. Under the present experimental conditions, we were able to assign more than 5200 spin-rotational transitions to the ν 3 band. This number is 2.4 times higher compared to the previous studies available from the literature. The vibrational ground state parameters were improved, and the 2220 upper spin-rotation-vibration energy levels were determined and used as initial data in the inverse spectroscopic problem with the derived effective spin-rotational Hamiltonian. A total of 37 fitted parameters were determined (22 rotational and centrifugal parameters and 15 parameters of spin-rotation coupling). The appearance of strong Coriolis resonance interactions between the (001) and (100) vibrational states in the sets of (001)[ N , K a = 9], (001)[ N , K a = 17], (001)[ N , K a = 18] and (001)[ N , K a = 19] spin-rotation-vibration levels was experimentally observed for the first time and explained. The d rms = 1.4 × 10 -4 cm -1 reproduction of the initial "experimental" upper ro-vibrational energy values was achieved which is considerably better compared to the use of parameters from a previous study ([J. Ortigoso et al. , J. Mol. Spectrosc. , 1992, 155 , 25-43]). |
