High resolution spectroscopy of the ν1+ν3 band of the 35ClO2 free radical: Spin-rotation-vibration interactions
| Parent link: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 278.— 2022.— [121379, 14 p.] |
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| Ente Autore: | |
| Altri autori: | , , , , , , |
| Riassunto: | Title screen The high resolution spectrum of the ν1+ν3 band of the 35ClO2 free radical was recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer and theoretically analysed with an improved theoretical basis including the reduced effective spin-rotation Hamiltonian (which takes into account sixth order operators describing spin-rotational interactions) and a newly created computer code ROVDES for the ro-vibrational spectra of open-shell free radicals. About 2600 spin-ro-vibrational transitions with the values Nmax=59 and Kamax=17 (being about 2.4 times higher in comparison with the number of assigned transitions known in the literature) were assigned to the ν1+ν3 band of 35ClO2 and 1049 spin-ro-vibrational energies (produced only from unblended non-saturated and not very weak experimental lines) of the (101) upper vibrational state were obtained. A set of 30 varied parameters of the effective spin-rotation-vibration Hamiltonian of the (101) vibrational state (vibrational energy, 17 rotational and centrifugal distortion parameters and 12 are spin-rotational ones) was determined from the weighted fit of parameters of the effective spin-rotational Hamiltonian in A-reduction and Ir-representation. The obtained set of parameters reproduces the initial 1049 “experimental” upper state energies with the drms=2.5×10-4 cm−1 which is close to the experimental uncertainty of the recorded spectra and is almost 70 times higher in comparison with the analogous reproduction of the same initial upper energies with the use of parameters from (J.Mol.Spectrosc.,158,347-356(1993)). Режим доступа: по договору с организацией-держателем ресурса |
| Lingua: | inglese |
| Pubblicazione: |
2022
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| Soggetti: | |
| Accesso online: | https://doi.org/10.1016/j.saa.2022.121379 |
| Natura: | Elettronico Capitolo di libro |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=667992 |
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| 200 | 1 | |a High resolution spectroscopy of the ν1+ν3 band of the 35ClO2 free radical: Spin-rotation-vibration interactions |f O. N. Ulenikov, E. S. Bekhtereva, O. V. Gromova [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 89 tit.] | ||
| 330 | |a The high resolution spectrum of the ν1+ν3 band of the 35ClO2 free radical was recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer and theoretically analysed with an improved theoretical basis including the reduced effective spin-rotation Hamiltonian (which takes into account sixth order operators describing spin-rotational interactions) and a newly created computer code ROVDES for the ro-vibrational spectra of open-shell free radicals. About 2600 spin-ro-vibrational transitions with the values Nmax=59 and Kamax=17 (being about 2.4 times higher in comparison with the number of assigned transitions known in the literature) were assigned to the ν1+ν3 band of 35ClO2 and 1049 spin-ro-vibrational energies (produced only from unblended non-saturated and not very weak experimental lines) of the (101) upper vibrational state were obtained. A set of 30 varied parameters of the effective spin-rotation-vibration Hamiltonian of the (101) vibrational state (vibrational energy, 17 rotational and centrifugal distortion parameters and 12 are spin-rotational ones) was determined from the weighted fit of parameters of the effective spin-rotational Hamiltonian in A-reduction and Ir-representation. The obtained set of parameters reproduces the initial 1049 “experimental” upper state energies with the drms=2.5×10-4 cm−1 which is close to the experimental uncertainty of the recorded spectra and is almost 70 times higher in comparison with the analogous reproduction of the same initial upper energies with the use of parameters from (J.Mol.Spectrosc.,158,347-356(1993)). | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | ||
| 463 | |t Vol. 278 |v [121379, 14 p.] |d 2022 | ||
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a asymmetric top molecules in non-singlet electronic states | |
| 610 | 1 | |a high resolution spectroscopy of ClO2 | |
| 610 | 1 | |a spin-rotation interactions | |
| 610 | 1 | |a spectroscopic parameters | |
| 610 | 1 | |a спектроскопия | |
| 610 | 1 | |a вращательные зависимости | |
| 610 | 1 | |a параметры | |
| 701 | 1 | |a Ulenikov |b O. N. |c physicist |c Professor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences |f 1949- |g Oleg Nikolaevich |3 (RuTPU)RU\TPU\pers\34331 | |
| 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 | |
| 701 | 1 | |a Kakaulin |b A. N. |c physicist |c Technician of Tomsk Polytechnic University |f 1998- |g Aleksey Nikolaevich |3 (RuTPU)RU\TPU\pers\47224 | |
| 701 | 1 | |a Sydow |b C. |g Christian | |
| 701 | 1 | |a Berezkin |b K. V. |g Kirill Viktorovich | |
| 701 | 1 | |a Bauerekker |b Z. Kh. |g Zigurd Khermann | |
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