Электронная библиотека (репозиторий) Томского государственного университета

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Add   High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species
Authors: Egorov, Oleg V. | Rey, Michaël | Kochanov, Roman V. | Nikitin, Andrei V. | Tyuterev, Vladimir G.
Source: Chemical physics letters. 2023. Vol. 811. P. 140216 (1-7)
Type: статьи в журналах
Date: 2023
Description: In this work, a series of potential energy surfaces (PESs) of S2O was constructed in order to get the most accurate ab initio band origins of this massive molecule. The convergence of the coupled clus ... More
Add   Cavity-ring-down spectroscopy of the heavy ozone isotopologue 18O3: Analysis of a high energy band near 95% of the dissociation threshold
Authors: Vasilchenko, Semen S. | Barbe, Alain | Starikova, Evgeniya N. | Kassi, Samir | Mondelain, Didier | Campargue, Alain | Tyuterev, Vladimir G.
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2022. Vol. 278. P. 108017 (1-8)
Type: статьи в журналах
Date: 2022
Description: The absorption spectrum of the O-18(3) isotopologue of ozone was recorded by cavity-ring-down spectroscopy between 7920 and 7985 cm(-1) with a routine noise equivalent absorption, alpha(min), on the o ... More
Add   Ro-vibrational levels and their (e-f) splitting of acetylene molecule calculated from new potential energy surfaces
Authors: Nikitin, Andrei V. | Protasevich, Alexander E. | Rodina, Alena A. | Rey, Michaël | Tajti, Attila | Tyuterev, Vladimir G.
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2022. Vol. 292. P. 108349 (1-20)
Type: статьи в журналах
Date: 2022
Add   A global line list for HDO between 0 and 35000 cm−1 constructed using multiphoton spectra
Authors: Zobov, Nikolay F. | Koshelev, Maksim A. | Makarov, Dmitry S. | Makhnev, Vladimir Yu. | Boyarkin, Oleg V. | Tyuterev, Vladimir G. | Tennyson, Jonathan | Polyansky, Oleg L.
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2021. Vol. 271. P. 107694 (1-8)
Type: статьи в журналах
Date: 2021
Description: Multiphoton spectroscopy of monodeuterated water is employed to determine more than 210 new energy levels of HDO in the 25000–35000 cm−1 region. These new empirical energy levels are used to fit a pote ... More
Add   Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins
Authors: Nikitin, Andrei V. | Protasevich, Alexander E. | Rodina, Alena A. | Rey, Michael | Tajti, Attila | Tyuterev, Vladimir G.
Source: Journal of Quantitative Spectroscopy and Radiative Transfer. 2021. Vol. 260. P. 107478 (1-13)
Type: статьи в журналах
Date: 2021
Description: Vibrational energy levels of H2CO are reported using variational nuclear motion calculations from new ab initio and empirically optimized full 6-dimensional ab initio potential energy surfaces in the ... More
Add   Возбуждение вращательных уровней энергии молекулы озона O3 при столкновениях с атомами благородных газов (Ar и He)
Authors: Егоров, Олег Викторович | Третьяков, Аким Константинович
Source: Известия высших учебных заведений. Физика. 2021. Т. 64, № 7. С. 162-170
Type: статьи в журналах
Date: 2021
Description: Проведены расчёты сечений рассеяния на вращательных уровнях энергии молекулы озона О3 при столкновениях с атомами благородных газов (Ar и He) в рамках двухчастичной схемы с использованием программного ... More
Add   Сравнительный анализ потенциалов взаимодействия молекулы озона с атомами благородных газов: комплексы O3-Ar и O3-He
Authors: Егоров, Олег Викторович | Третьяков, Аким Константинович
Source: Известия высших учебных заведений. Физика. 2020. Т. 63, № 4. С. 69-76
Type: статьи в журналах
Date: 2020
Description: Проведён анализ энергии взаимодействия молекулы озона с атомами благородных газов (Ar и He). При ab initio расчётах применялись методы связанных кластеров CCSD(T) и CCSD(T)-F12 с базисными наборами, у ... More
Add   A new ab initio potential energy surface for the collisional excitation of N 2H+by H2
Authors: Spielfiedel, Annie | Kalugina, Yulia N. | Scribano, Yohann | Balança, Christian | Lique, Francois | Feautrier, Nicole | Senent, Maria Luisa
Source: Journal of chemical physics. 2015. Vol. 143, № 2. P. 024301-1-024301-10
Type: статьи в журналах
Date: 2015
Description: We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H+ and H2 molecules. A preliminary study of the reactivity of N2H+ with H2 shows that neglecting rea ... More
Add   Ab initio study of the CH4-Ar potential and induced dipole surfaces: true bound dimer content and collision-induced absorption
Authors: Kalugina, Yulia N. | Lokshtanov, S. E. | Vigasin, A. A.
Source: The Twenty-fourth Colloquium on High Resolution Molecular Spectroscopy, Dijon, France, August 24–28, 2015. Dijon, 2015. P. 269
Type: статьи в сборниках
Date: 2015
Add   Potential energy surface of the CO2-N2 van der Waals complex
Authors: Nasri, Sameh | Jaidane, Nejm Eddine | Kalugina, Yulia N. | Halvick, Philippe | Stoecklin, Thierry | Hochlaf, Majdi | Ajili, Yosra
Source: Journal of chemical physics. 2015. Vol. 142, № 17. P. 174301-1-174301-8
Type: статьи в журналах
Date: 2015
Description: Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO2–N2 van der Waals complex is generated using the explicitly correlated coupled cluster with single, double, and pe ... More
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