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Заглавие документа: | A convenient set of vibrational coordinates for 2D calculation of the tunneling splittings of the ground state and some excited vibrational states for the inversion motion in H3O+ , H3O- , and H3O |
Авторы: | Pitsevich, George A. Malevich, Alex E. Kamnev, Alexander A. |
Тема: | ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Физика |
Дата публикации: | 2023 |
Издатель: | Elsevier |
Библиографическое описание источника: | Preprint / Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 296, 5 August 2023, 122660 |
Аннотация: | Splitting of the ground state and some excited symmetric bending vibrational states due to inversion tunneling of the oxygen atom in the H3O+, H3O− ions and in the H3O radical dot radical are analyzed by numerically solving the vibrational Schrödinger equation of restricted (2D) dimensionality. As two vibrational coordinates, we used 1) the distance of the oxygen atom from the plane of a regular triangle formed by three hydrogen atoms and 2) a symmetry coordinate composed of three distances between chemically non-bonded hydrogen atoms. The kinetic energy operator in this case takes the simplest form. The 2D potential energy surface (PES) in the given coordinates was calculated for H3O+ at the CCSD(T)/aug-cc-pVTZ and CCSD(T)-F12/cc-pVTZ-F12 levels of theory. The same 2D PES for the H3O− anion and H3O radical dot radical were calculated at the CCSD(T)/aug-cc-pVQZ, CCSD(T)/d-aug-cc-pVQZ and UCCSD(T)/aug-cc-pVQZ, UCCSD(T)/d-aug-cc-pVQZ levels of theory, respectively. The tunneling splittings were calculated for the cations H316O+, D316O+, T316O+, H318O+, D318O+, T318O+. The tunneling splittings for the H3O−, D3O−, T3O− anions and H3Oradical dot, D3O radical dot, T3O radical dot radicals were calculated for the first time. The results of calculations demonstrate good agreement with experimental values of the tunneling splittings in the ground state and in some excited vibrational states of the H316O+ and D316O+ cations. |
Доп. сведения: | The materials of this work were presented at Colloquium Spectroscopicum Internationale XLII (CSI XLII, Gijón, Spain, 30 May – 3 June 2022). |
URI документа: | https://elib.bsu.by/handle/123456789/306937 |
DOI документа: | 10.1016/j.saa.2023.122660 |
Финансовая поддержка: | This study was supported by the Belarusian State Program of Scientific Investigations 2021–2025 “GPNI Convergence-25” (11.11.3). |
Лицензия: | info:eu-repo/semantics/openAccess |
Располагается в коллекциях: | Кафедра физической оптики и прикладной информатики (статьи) |
Полный текст документа:
Файл | Описание | Размер | Формат | |
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Pitsevich SCA 296 (2023) 122660.pdf | 782,6 kB | Adobe PDF | Открыть |
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