High resolution ro-vibrational analysis of molecules in doublet electronic states: the ν1 fundamental of chlorine dioxide (16O35Cl16O) in the X2B1 electronic ground state; Physical Chemistry Chemical Physics; Vol. 23, iss. 8
| Parent link: | Physical Chemistry Chemical Physics Vol. 23, iss. 8.— 2021.— [P. 4580-4596] |
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| Institution som forfatter: | |
| Andre forfattere: | , , , , , , |
| Summary: | 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 |
| Sprog: | engelsk |
| Udgivet: |
2021
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| Fag: | |
| Online adgang: | https://doi.org/10.1039/D0CP05515H |
| Format: | Electronisk Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=664057 |
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| 200 | 1 | |a High resolution ro-vibrational analysis of molecules in doublet electronic states: the ν1 fundamental of chlorine dioxide (16O35Cl16O) in the X2B1 electronic ground state |f O. N. Ulenekov (Ulenikov), E. S. Bekhtereva, O. V. Gromova [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 144 tit.] | ||
| 330 | |a 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. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Physical Chemistry Chemical Physics | ||
| 463 | |t Vol. 23, iss. 8 |v [P. 4580-4596] |d 2021 | ||
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| 701 | 1 | |a Bekhtereva |b E. S. |c physicist |c Professor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences |f 1974- |g Elena Sergeevna |3 (RuTPU)RU\TPU\pers\34450 |9 17851 | |
| 701 | 1 | |a Gromova |b O. V. |c physicist |c Professor of Tomsk Polytechnic University, Candidate of physical and mathematical sciences |f 1982- |g Olga Vasilievna |3 (RuTPU)RU\TPU\pers\34333 |9 17839 | |
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