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| 001 | 664057 | ||
| 005 | 20231030041917.0 | ||
| 035 | _a(RuTPU)RU\TPU\network\35241 | ||
| 035 | _aRU\TPU\network\30752 | ||
| 090 | _a664057 | ||
| 100 | _a20210325a2021 k y0engy50 ba | ||
| 101 | 0 | _aeng | |
| 102 | _aGB | ||
| 135 | _adrcn ---uucaa | ||
| 181 | 0 | _ai | |
| 182 | 0 | _ab | |
| 200 | 1 |
_aHigh resolution ro-vibrational analysis of molecules in doublet electronic states: the ν1 fundamental of chlorine dioxide (16O35Cl16O) in the X2B1 electronic ground state _fO. N. Ulenekov (Ulenikov), E. S. Bekhtereva, O. V. Gromova [et al.] |
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| 203 |
_aText _celectronic |
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| 300 | _aTitle screen | ||
| 320 | _a[References: 144 tit.] | ||
| 330 | _aWe 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 | _aРежим доступа: по договору с организацией-держателем ресурса | ||
| 461 | _tPhysical Chemistry Chemical Physics | ||
| 463 |
_tVol. 23, iss. 8 _v[P. 4580-4596] _d2021 |
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| 610 | 1 | _aэлектронный ресурс | |
| 610 | 1 | _aтруды учёных ТПУ | |
| 701 | 1 |
_aUlenekov (Ulenikov) _bO. N. _cphysicist _cProfessor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences _f1949- _gOleg Nikolaevich _2stltpush _3(RuTPU)RU\TPU\pers\34331 |
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| 701 | 1 |
_aBekhtereva _bE. S. _cphysicist _cProfessor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences _f1974- _gElena Sergeevna _2stltpush _3(RuTPU)RU\TPU\pers\34450 |
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| 701 | 1 |
_aGromova _bO. V. _cphysicist _cProfessor of Tomsk Polytechnic University, Candidate of physical and mathematical sciences _f1982- _gOlga Vasilievna _2stltpush _3(RuTPU)RU\TPU\pers\34333 |
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| 701 | 1 |
_aQuack _bM. _gMartin |
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| 701 | 1 |
_aSydow _bCh. _gChristian |
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| 701 | 1 |
_aBeryozkin _bK. B. _cphysicist _ctechnician Tomsk Polytechnic University _f1987- _gKirill Borisovich _2stltpush _3(RuTPU)RU\TPU\pers\34702 |
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| 701 | 1 |
_aBauerecker _bS. _gSigurd |
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| 712 | 0 | 2 |
_aНациональный исследовательский Томский политехнический университет _bИсследовательская школа физики высокоэнергетических процессов _c(2017- ) _h8118 _2stltpush _3(RuTPU)RU\TPU\col\23551 |
| 801 | 2 |
_aRU _b63413507 _c20210325 _gRCR |
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| 856 | 4 | _uhttps://doi.org/10.1039/D0CP05515H | |
| 942 | _cCF | ||