High resolution ro-vibrational analysis of molecules in doublet electronic states: the ν1 fundamental of chlorine dioxide (16O35Cl16O) in the X2B1 electronic ground state
| Parent link: | Physical Chemistry Chemical Physics Vol. 23, iss. 8.— 2021.— [P. 4580-4596] |
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| Autor corporatiu: | |
| Altres autors: | , , , , , , |
| Sumari: | Title screen 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. Режим доступа: по договору с организацией-держателем ресурса |
| Idioma: | anglès |
| Publicat: |
2021
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| Matèries: | |
| Accés en línia: | https://doi.org/10.1039/D0CP05515H |
| Format: | Electrònic Capítol de llibre |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=664057 |