| Autor: |
Oleg N, Ulenikov, Elena S, Bekhtereva, Olga V, Gromova, Martin, Quack, Kirill B, Berezkin, Christian, Sydow, Sigurd, Bauerecker |
| Rok vydání: |
2021 |
| Zdroj: |
Physical chemistry chemical physics : PCCP. 23(8) |
| ISSN: |
1463-9084 |
| Popis: |
We report the spectrum of the ν1 fundamental of chlorine dioxide centered in the infrared atmospheric window at 945.592 cm-1 measured with essentially Doppler limited resolution at an instrumental line width of 0.001 cm-1 using the Zürich prototype ZP2001 Bruker IFS 125 HR Fourier transform infrared spectrometer. The ro-vibrational line analysis is carried out with an improved effective Hamiltonian and a newly developed computer code ROVDES for the ro-vibrational spectra of open-shell free radical molecules including spin-rotation interactions. Accurate values of rotational, centrifugal and spin-rotational parameters were determined for 16O35Cl16O in the vibronic ground state X2B1 from more than 3500 ground state combination differences. The 7239 assigned transitions for the ν1 fundamental with Nmax = 76 and Kmaxa = 26 provide a set of 32 accurate effective Hamiltonian parameters for the ν1 fundamental (v1v2v3) = (100) (21 rotational and centrifugal distortion parameters and 11 spin-rotational interaction parameters). This effective Hamiltonian (A - reduction and Ir - representation) reproduces 1703 upper state energies from the experiment with a root-mean-square deviation drms = 1.67 × 10-4 cm-1 and the 7239 transition wavenumbers with drms = 3.45 × 10-4 cm-1. Our results provide a considerable improvement over previous results with which we compare and should provide a benchmark for theoretical studies with applications to atmospheric spectroscopy and laser chemistry, which are discussed in relation to our spectra. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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