Annotation of the results obtained in 2021
One of the most practically important issues for remote sensing of atmospheric ozone is an accurate determination of radiative properties of ozone in the microwave and infrared ranges that implies a consistent data of line intensities for absorption or emission bands. A new complete set of line positions and intensities in wide IR up to 5600 cm-1, based on the analysis of experimental Fourier spectra performed in collaboration with the GSMA laboratory of the University of Reims, and on our original ab initio calculations for the MW range and or thirty bands in the IR range, has been published and made available via the S&MPO information system. Validation of the ozone spectral line parameters, carried out using independent atmospheric and laboratory measurements published in a report by NASA & Caltech in 2021 (G.Toon, “Ozone Spectroscopy Evaluation Update, JPL NASA, Caltech, 2021-07- 14”: URL https://mark4sun.jpl.nasa.gov/report/O3_Spectroscopy_Eval_2021_07_14.pdf), showed that the database of spectral line parameter S&MPO proposed in the framework of our project is, in terms of the overall characteristics, currently the most accurate above 1135 cm-1, with the exception of one narrow interval of 2975–3205 cm-1, compared to all available databases and line-lists. Comparisons [10] with precision experiments of the German Aerospace Center DRL (Birk, Wagner), which are taken as a standard below 1135 cm-1, also show the agreement at the metrological level of accuracy: 0.07% and 0.25% differences for integrated fundamental band intensities at 10 μm with a spread of residuals for the absolute intensities of the strongest lines within 0.25%. Our published ab initio calculations made it possible to significantly improve the consistency of line intensities among different spectral windows compared to HITRAN2016 and to all other available compilations. The validation has shown that the band intensities, obtained in this project using our ab initio calculations, improved the consistency of line intensities between various regions of the IR spectral windows compared to the HITRAN2016 database and to all other calculated or empirical line lists. VSF-coefficient of dispersion, which characterizes the consistency of measurements of the ozone concentration by its absorption in different IR spectral intervals, has significantly reduced if our line intensity data are used. The reduction of the discrepancies between ozone measurements in various spectral intervals of the 630-4933 cm-1 range with respect to HITRAN2016 is a factor 2.7 for laboratory spectra Kitt-Peak (NASA), a factor 1.9 for balloon spectra, and a factor of 2.1 for ground based atmospheric observations. This reduced the RMS of VSF-fluctuations of ozone measurement from interval-to-interval to 1.06%, 2.58%, and 1.33% for the three types of measurements, respectively. An analysis of periodic trajectories of nuclear motion of highly excited states was performed in terms of qualitative changes and bifurcations of vibrational modes. The analysis included wave functions, their localizations and delocalizations as well as lifetimes of metastable states. The calculations account for the total permutation-inversion symmetry and for the interaction between the three potential wells, which appear in the ground electronic state due to the Jahn-Teller effect. Together with the University of Nijmegen, Netherlands, an ab initio potential energy surface for the O3–N2 complex was constructed for the first time. Using this surface, the bound states and spectrum of this complex were studied. The depth of the global minimum was found to be –348.88 cm-1, which is approximately 1.5 times more profound than for the O3–Ar complex. Five types of excited vibrational states have been established: torsional and its overtone, bending, twisting and radial mode. Quantum levels and probabilities of spectral transitions were predicted. The results obtained indicate that the O3–N2 complex is stable and can absorb radiation under atmospheric conditions. The scattering cross-sections on rotational and vibrational levels are calculated for O3–Ar, O3–He, O3–N2 collisional complexes. The cross-sections for the O3–Ar collisional complex, on the whole, turned out to be stronger (by about 1.5 times) compared to O3–He, which is explained by the differences in the intermolecular interaction potentials. The temperature selectivity of the rate coefficients turned out to be higher upon excitation of Ar. For the first time, 300 vibrational scattering channels were considered for O3–Ar and O3–N2, which covers the region of O3 dissociation due to the use of an accurate ab initio O3 surface in combination with our interaction potentials. The rate coefficients of excitation and relaxation in collisions with Ar and N2 were calculated for 90000 different transitions within 300 vibrational states of O3. The values of the coefficients turn out to be close within 30% for these two collisional complexes, which can be explained by the reduced mass being close within 19%. The thermal dependence of the rate of ozone formation in the reaction О2+О+M→ О3+M’ was computed without the approximation of the two-step mechanism (which was used in all other previous studies). The reaction О2+О+Ar→ О3+Ar’ was explored in detail, because it shares main common characteristics with the reactions О2+О+N2→ О3+N2’ and О2+О+O2 → О3+O2’, taking place in the Earth atmosphere. Rate coefficients of ozone formation О2+О+Ar → О3+Ar’ were computed for temperatures 5-900K. Good agreement between the theoretical and available experimental results was obtained in a wide range of temperatures. The results of the Cavity Ring-Down (CRDS) laser experiments of the main ozone isotopologue 16O3 in the range 7920 - 8600 cm-1, carried out jointly with the LiPhy laboratory of the French National Center for Scientific Research (CNRS, Grenoble), have been published. The work was carried out to measure and analyze the CRDS spectrum of the heaviest ozone isotopologue 18O3 in the range 7920-7985 cm-1. The set of 171 experimental vibrational-rotational energy levels of the upper state covers the range of 92.6% - 97% of the dissociation energy (D0), which surpasses all previous experiments in the proximity to the dissociation threshold for this molecule. For both isotopologues, a good agreement was obtained for the experimental band origins and V-dependent rotational parameters with the values predicted using the ab initio potential energy surface, computed earlier in our group. The comparison with the experiment allowed confirming its high accuracy in this energy range, the uncertainties being much smaller than for other available theoretical calculations. In addition to the plans of the initial project proposal, new results were obtained on the experimental and theoretical study of diffuse structures of “hot rovibronic” (rotation-vibration-electronic) triplet ozone bands in the dissociation energy region. The pre-dissociation line widths in hot rovibronic bands of the low-frequency wing of the "Wulf system" of excited electronic states are experimentally determined. The lines in the spectrum of hot vibronic bands provide information on the decay rate for spin-rotational states of the excited 3A2 triplet, which can enter into a strong resonance interaction with metastable levels located in the continuum of the electronicground state. The experimental values turned out to be an order of magnitude shorter than the lifetime estimated theoretically in previous works by other authors, which was linked to the effect of sub-barrier tunneling from the potential well of the 3A2 electronic state in the direction of the second dissociation threshold. Calculations of the Franck-Condon factors from the first principles of quantum theory for singlet-triplet transitions [3A2 ← X1A1, 3B2 ← X1A1 and 3B1 ← X1A1], including hot rovibronic absorption bands, have been carried out. The multi-reference XMCQDPT2 method in combination with the aug-cc-pVQZ basic set was used for calculations. As a result, for the first time, a list of singlet-triplet hot absorption bands covering the region of the first dissociation threshold of the O3 molecule was computed. The matrix elements of the electron dipole moment and the intensities of rovibronic lines were also calculated. Qualitatively new changes have been made to the open Russian-French information system S&MPO (Spectroscopy and Molecular Properties of Ozone, http://smpo.tsu.ru/, https://smpo.univ-reims.fr/), including changes in the structure of the database. Most of our data on the line positions and intensities of ozone isotopologues are available through the European web portal VAMDC (Virtual Atomic and Molecular Data Center), included in the latest version of the GEISA (Gestion etude des Informations Spectroscopiques Atmospheriques) database hosted by Ecole Polytechnique (Paris) - more than 134,000 lines - and HITRAN (HIgh-resolution TRANsmission molecular absorption database) hosted by Harvard-Smithsonian Center for Astrophysics - more than 245000 lines. The validation of our ab initio corrections of ozone intensities in the 9.6 micron range, carried out within the framework of the new interpretation of the IASI measurements (Infrared Atmospheric Sounding Interferometer) spectra from the Metop-A satellite using the new vertical profile of the atmospheric ozone content [9], showed a significant improvement in modeling the brightness temperature of the radiation. The description of the results is provided in publications [1-12] with the supplementary information available in the S&MPO web site. Articles published under the project in 2021: 1. Tyuterev V., Barbe A., Mikhailenko S., Starikova E., Babikov Y. Towards the intensity consistency of the ozone bands in the infrared range: Ab initio corrections to the S&MPO database // JQSRT (2021), 272, art. no. 107801, DOI: 10.1016/j.jqsrt.2021.107801 2. Barbe A., Mikhailenko S., Starikova E., Tyuterev V. Infrared spectra of 16O3 in the 900 - 5600 cm−1 range revisited: Empirical corrections to the S&MPO and HITRAN2020 line lists // JQSRT (2021), 276, art. no. 107936, DOI: 10.1016/j.jqsrt.2021.107936 3. Vasilchenko S.S., Kassi S., Mondelain D., Campargue A. High-resolution laser spectroscopy of the ozone molecule at the dissociation threshold // Atm. Oc. Op. (2021), 34, pp. 373-380, DOI: 10.1134/S1024856021050237 4. Gamache R.R., Vispoel B., Rey M., Nikitin A., Tyuterev V., Egorov O., Gordon I.E., Boudon, V. Total internal partition sums for the HITRAN2020 database // JQSRT (2021), 271, art. no. 107713, DOI: 10.1016/j.jqsrt.2021.107713 5. Kalugina Yu.N., Egorov O., Van der Avoird A. Ab initio study of the O3–N2 complex: Potential energy surface and rovibrational states // JCP (2021), 155, art. no. 054308, DOI: 10.1063/5.0061749 6. Egorov O., Kalugina Yu.N. Radial cross-sections analysis of the potential energy of the interacting O3–O2 complex // News of Higher Educational Institutions. Physics, in Russian, (2022) (accepted). 7. Egorov O.V., Tretyakov A.K. Excitation and quenching of rotational energy levels of the O3 ozone molecule by collisions with noble gas atoms (Ar and He) // Rus Phys J (2021), 64, p. 1363-1372, DOI: 10.1007/s11182-021-02462-8 8. Vasilchenko S., Barbe A., Starikova E., Kassi S., Mondelain D., Campargue A. Cavity-ring-down spectroscopy of the heavy ozone isotopologue 18O3: analysis of a high energy band near 95% of the dissociation threshold // JQSRT (2022), In Press, DOI: 10.1016/j.jqsrt.2021.108017 9. Delahaye T., et al (37 co-authors, including Mikhailenko S., Starikova E., Tashkun S.A., Tyuterev Vl.G.) The 2020 edition of the GEISA spectroscopic database // JMS (2021), 380, art. no. 111510, DOI: 10.1016/j.jms.2021.111510 10. Gordon I.E., al (88 co-authors, including Egorov O., Kochanov R.V., Mikhailenko S., Starikova E., Tashkun S.A., Tyuterev Vl.G.) The HITRAN2020 molecular spectroscopic database // JQSRT (2022), 277, art. no. 107949, DOI: 10.1016/j.jqsrt.2021.107949 11. Vasilchenko S., Mondelain D., Kassi S., Campargue A. Predissociation and pressure dependence in the low frequency far wing of the Wulf absorption band of ozone near 1.2 μm // JQSRT (2021), 272, art. no. 107678, DOI: 10.1016/j.jqsrt.2021.107678 12. Egorov O., Valiev R.R., Kurten T., Tyuterev V. Franck-Condon factors and vibronic patterns of singlet-triplet transitions of 16O3 molecule falling near the dissociation threshold and above // (2021) JQSRT, 273, art. no. 107834, DOI: 10.1016/j.jqsrt.2021.107834

 

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Annotation of the results obtained in 2019
(i) Ozone (O3) is a key molecule in the Earth’s atmosphere and could play an important role in the detection of biotic signatures in extrasolar planets. Its chemistry is tightly linked to air quality as well as to atmospheric composition and climate change explaining the urgent need to determine its abundance very accurately. Atmospheric and remote sensing measurements of ozone, in particular, require therefore high quality spectroscopic data. Since many years, a series of laboratory and atmospheric studies have indicated an apparent discrepancy of about 3%–5% in ozone abundance data when results from the IR region (around 10 μm) were compared with UV based measurements. The need for improving the accuracy of absolute spectroscopic data that is consistent over several spectral domains is recognized by the atmospheric community. In our work [1] the advanced line-by-line ab initio intensity calculations for strong ozone transitions are reported in the microwave and in the 10 micron and 5 micron ranges which are the most important for atmospheric applications in the infra-red. These calculations are fully consistent with empirical line lists based on previous Stark-effect measurements as well as with new accurate Fourier-transform spectroscopy (FTS) measurements in 10 and 5 μm ranges conducted in Reims and Paris Universities that revealed the way to resolve actually existing discrepancies in ozone databases. Strong lines dominate the overall band intensities and play the most important role in the consistency of the absorption measurements in different spectral intervals The comparison of strong lines in shows now excellent agreement between ab initio and new empirical line lists. Deviations are within 1%, corresponding to uncertainty estimates for both theoretical and experimental results. The new ab initio results suggest that intensities in the major databases (as HITRAN-2016 developed by an international consortium of laboratories and hosted by Harvard University) are to be augmented by (+3 ± 0.5)% in MW, by (+3 ± 0.7)% at 10 μm, and by (+3.3 ± 0.7)% at 5 μm. In this way, overall consistency of all data is achieved including the lists generated from empirical parameters in the JPL catalog (based on Stark-effect measurements) in the MW as well as the new infrared measurements reported in the paper cited above. Together with a recent high accuracy measurement of ozone at 325 nm these new revised sets of strong line intensities should provide a decisive step forward to solving the long-standing UV/IR/MW discrepancy problem. (ii) In the work [2] the high resolution the spectra of a mixture of eighteen isotopic species of ozone, including 17O, 16O and 18O oxygen atoms were investigated. Two previously unknown ν3 bands in the 10 μm range were assigned and analyzed for the first time. They belong to the 17O17O18O and 17O18O17O isotopomers with the total mass of 52 in atomic mass units. The analyses, accounting for the coupling between (100) and (001) vibration states allowed us to assign 769 transitions for 17O18O17O and 1290 transitions for 17O17O18O. The fits using parameters of the calculated model permitted reproducing observed transitions within the experimental accuracy. (iii) The isotopic exchange reactions that can occur during the collision between an oxygen atom and an oxygen molecule involve, as the intermediate, the metastable ozone O3* in excited rovibrational states above the dissociation threshold. However, an adequate modeling of this process represented significant difficulties for theory for several decades since the related experimental measurements were published. The probability of this reaction depends on the properties of excited ozone O3*, which depend on the potential energy surface (PES) supporting the dynamical process. In the work [3] the results obtained using two potential energy surfaces allowed us to understand the role of the reef/shoulder-like feature in the minimum energy path of the reaction in the isotope exchange process. A good agreement in the reaction probability at collision energy above 0.034 eV was found between our time-dependent result and the numerically well converged time-independent result of Guillon et al (J. Phys. Chem. Lett., 9, 1931 (2018) DOI: 10.1021/acs.jpclett.8b00661), which in turn much very well with experimental results permitting to explain the temperature dependence of the isotopic exchange reaction rate. Also, it was found that the distribution of final products of the reaction is highly anisotropic, which agrees with experimental observations and, at the same time, suggests that the family of approximated statistical approaches which have been applied in many previous studies, assuming a randomized distribution over final exit channels, is not applicable to the case of the scattering resonances of the metastable ozone. These results represent a step forward for better understanding the ozone formation dynamics near the dissociation threshold. The reported results are obtained in collaboration with French Centre National de Recherche Scientifique (CNRS) and University of Central Florida (UCF) [1] Tyuterev V.G., Barbe A., Jacquemart D., Janssen C., Mikhailenko S.N., Starikova E.N. Ab initio predictions and laboratory validation for consistent ozone intensities in the MW, 10 and 5 µ m ranges Journal of Chemical Physics, 150 (18), 184303 (2019). DOI: 10.1063/1.5089134 [2] Starikova E., Barbe A., Tyuterev V.G. The v3 bands of 17O17O18O and 17O18O17O ozone isotopomers , Journal of Quantitative Spectroscopy and Radiative Transfer, 232, 87 (2019). DOI: 10.1016/j.jqsrt.2019.05.002 [3] Yuen, C.H., Lapierre D., Gatti F., Kokoouline V., Tyuterev V.G. The Role of Ozone Vibrational Resonances in the Isotope Exchange Reaction 16O16O + 18O -> 18O16O + 16O: The Time-Dependent Picture. Journal of Physical Chemistry A, 123 (36), 7733 (2019). DOI: 10.1021/acs.jpca.9b06139

 

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Annotation of the results obtained in 2020
Ecological applications and climate research impactare longstanding incentives for many laboratory studies of high resolutionspectra of ozone isotopic species. Knowledge of highly excited rovibrational states of ozone isotopologues is of key importance for modelling the vibrational dynamics, interpretation of non-LTE phenomena in the upper atmosphere, understanding the isotopic and symmetry effects and for analyses of ultra-sensitive laser experiments and new Fourier Transform spectral experiments currently in progress. Accurate ab initio potential energy surface (PES) for the quantum nuclear motions in the moleculeis a prerequisite for many related studies. In case of the ozone molecule, because of the complexity of the electronic structure, all previously published full-dimensional PESs have been obtained in frame of the Born-Oppenheimer (BO) approximation. Due to Jahn-Teller effect, the ozone molecule possesses three identical potential wells in the ground electronic state separated by relatively high barriers among the equilibrium geometries. The interactions and possible tunneling effects among the three wells for high-energy states and an impact on isotopic effects corresponding to the symmetric or asymmetric substitutions have not been elucidated up to now. On the other hands, accurate experimental information necessary for the validation of theoretical works, is lacking in several important frequency ranges for isotopically substituted spectra, in particular near the dissociation threshold. The following results in these research domains have been published [1-8] in 2020, in collaborations with CNRS France (Reims and Grenoble Universities) and Budapest University: (i) The standard BO approximation did not accounted for the dependence of the molecular PES on nuclear masses. For the first time mass-dependent diagonal Born–Oppenheimer corrections (DBOCs) to the ab initio electronic ground state potential energy surface for the main 16O3 isotopologue and for homogeneous isotopic substitutions 17O3 and 18O3 of the ozone molecule were reported in [1]. The impact on the vibrational levels of the ozone isotopologues was investigated. Rigorous variational calculations of vibrational band centers using this new ab initio PES have permitted a significant improvement of the accuracy with respect to the best previous ab initio calculations.The root-mean-square (calculated minus observed) deviations were reduced by about a factor of two.For the set of 16O3 vibrations up to five bending and four stretching quanta, the mean (calculated–observed) deviations drop down from 0.7 cm-1 to about 0.1 cm-1, with the most pronounced improvement for the bending states and for mixed bending-stretching polyads. In the case of bending band centers directly observed under high spectral resolutions, the errors are reduced by more than an order of magnitude down to 0.02 cm-1 from the observed levels, approaching nearly experimental accuracy. A similar improvement for heavy isotopologues shows that the reported DBOC corrections almost remove the systematic ab initio errors in vibrational levels below the half of the dissociation energy. The reported results provide an encouraging accuracy validation for the multireference methods of the ab initio theory. New sets of ab initio vibrational states can be used for improving effective spectroscopic models for analyses of the observed high-resolution spectra, particularly in the cases of accidental resonances with ‘‘dark’’ states requiring accurate theoretical predictions (ii) The first theoretical study of the delocalization of high-energy states and predicted ro-vibrational band splittings both for the main and heavy ozone isotopologues is reported in [2]. This includes O3 molecule {16O16O16O} with the total atomic mass of 48 a.u. and the family of symmetric and asymmetric isotopomers of the total mass 50 a.u. enriched by the heavy 18O-oxygen {16O16O18O, 16O18O16O, 18O16O16O} .Energies and wave functions of ozone bound states are obtained using a full symmetry approach in hyperspherical coordinates accounting for existence of the three identical potential wells due to the Jahn-Teller effect. The obtained vibrational band centers are significantly more accurate than other theoretical results that employed global three-wells method, as was revealed by the comparison with available experimental data.The full symmetry approach reported in [2] predicts that vibrational states should exhibit deviations from conventional spectroscopic models. According to the calculations, the effect of this interaction would critically depend on the type of the vibrational motion. It is shown, that the states situated deep in equivalent potential wells have similar energies with negligible splitting. However, the states approaching the dissociation threshold situated just below the potential barriers separating the wells, are split due to the tunneling between the wells resulting in the splitting of rovibrational sub-bands. The amplitudes of the corresponding effects and a possible impact on vibration–rotation bands due to interactions between three potential wells was evaluated using the ab initio PES developed in our research team.In practical terms this effect predicted a new type of perturbations in observable vibration–rotation bands: these bands should be split in sub-bands corresponding with shifted centers and different rotational constants. Another consequence is that the delocalized states corresponding to classical trajectories [3] of large amplitude ‘‘roaming’’ motion of an O atom around thediatomic O2 fragment, would be missing in the traditional one-well approximation. (iii) Ultra-sensitive laser experiments for probing potential energy function and vibrational dynamics of ozone near the dissociation threshold and their interpretations are published in [4]. High-energy rovibrational states provide an ideal probe of PESs computed by ab initio methods but their detection by absorption spectroscopy is particularly challenging due to the sharp decrease of the intensity with the energy of the corresponding vibrational combination and overtone bands. In this work, two very high energy vibrational bands are detected by high sensitivity cavity ring down spectroscopy providing a noise equivalent absorption, αmin, on the order of a few 10-11 cm-1. The corresponding bands, assigned as ν1+6ν2+3ν3 and6ν1+ν2+ν3 centered at 7969 and 7993 cm-1, respectively, are about nine orders of magnitude less intense than the well-known ν3 fundamental band near 10 µm. The spectrum analysis allowed for the experimental determination of 240 rovibrational energy levels of the upper vibrational states. The corresponding rotational patterns, located between 93.1 and 96.7 % of the dissociation threshold, are the most excited measured so far by absorption spectroscopy. The values of the band centres and rotational constants derived from the spectrum analysis provide further confirmation of the absence of an activation barrier on the minimum energy path towards the dissociation threshold [Phys. Rev. Lett. 113, 143002 (2014)]. Another issue attracting considerable interest, both for fundamental molecular physics and for non-LTE applications, concerns the dependence of the transition probabilities (and of related radiative Einstein coefficients) versus vibrational excitations at high energy. Our intensity measurements have shown, quite surprisingly, much larger importance of the combination bands involving big variation of bending quantum number that has not been expected from the earlier works in lower wavenumber ranges.An important question in the context of the nuclear dynamics, concerns the interaction among the three identical potential wells of the ozone molecule in the ground electronic state, which appears due to the Jahn-Teller effect. The analyses of the measured bands confirm the validity of ab initio potential energy surface and the theoretical conclusions of our work [2], which predicted that vibration states should exhibit deviations from the conventional one-potential-well ab initio calculations, near the dissociation threshold. In the present work, we observe a better agreement of the experimentally determined energy value with the three-wells prediction for the (1,6,3) vibrational state involving a large simultaneous excitation of both bending (v2=6) and asymmetric stretch (v3=3) vibrations pointing towards nearby well. This is tentatively interpreted as a first manifestation of the three-wells effect. (iv) Despite significant progress in the study of infrared absorption spectra, there stillremain frequencyranges where the spectra are lacking or not sufficiently accurately. It is particularly true for the 2.5 μm region for ozone molecule, where the contributions from many overlapping bands above 3500 cm -1 make the spectrum very congested. In the work [5], the spectral range from 3600 to 4300 cm -1 of ozone was reinvestigated, leading to a large improvement of the analysis of the strongest ν1 + 3 ν3 band, visible in atmospheric spectra. Recent progress, particularly in the theoretical predictions and observation of the hot band 4 ν3 - ν3 has allowed identify the strong an- harmonic resonance with the dark 3 ν1 + ν2 band. As the (310) state is also in interaction with the (211), it was necessary to include seven vibration states to correctly reproduce 3389 transitions with the root mean square deviation of 3.54 ×10 −3 cm −1 for line positions and 1295 intensities. New improved information on the energy levels and transitions can be used to extend the non-LTE models of the atmospheric ozone towards the energy range above 3500 cm -1. The corresponding line lists, are included in the “Spectroscopy and Molecular Properties of Ozone” information system (S&MPOhttps://smpo.iao.ru/) developed by Russian and French partners and are accessible via the European “Virtiual Atomic and Molecular Data Center” (VAMDC) [6]. For doubly deuterated asymmetric ozone isotopologues thirteen bands of the CS symmetry 16O18O18O ozone isotopic species were analysed [7] in spectra generated from 16O2/18O2 mixtures recorded between 950 and 3500 cm-1. In total 11402 rovibrational transitions (corresponding to 8784 upper state energy levels) were assigned. The line positions are modeled with the root mean squares deviations varying from 0.001 to 0.002 cm-1. The final comparisons show a good agreement between experimental and theoretical band centres and rotational constants predicted from ab initio potential energy surface. (v) Ab initio inter-molecular potential energy surfaces O3/Ar and O3/He for the interaction between ozone and atoms of noble gases were calculated and analyzed [8]. The results for relative equilibria, barriers and bound rotational states of the dimers as well as the scattering cross sections of the rotational levels are in a good agreement with most recent results available in the literature (PCCP, 2020. Vol. 22. P. 1869). 1. Tajti A., Szalay P.G., Kochanov R., Tyuterev V.G. Diagonal Born–Oppenheimer corrections to the ground electronic state potential energy surfaces of ozone: improvement of ab initio vibrational band centers for the 16O3, 17O3 and 18O3 isotopologues. Physical chemistry chemical physics, V. 22, Is. 42, PP. 24257-24269 (2020) 2. Kokoouline V., Lapierre D., Alijah A., Tyuterev, V. Localized and delocalized bound states of the main isotopologue 48O3 and of 18O-enriched 50O3 isotopomers of the ozone molecule near the dissociation threshold. Physical Chemistry Chemical Physics, V. 22, Is.28, PP. 15885-15899 (2020) 3. Egorov O.V., Mauguiere F., Tyuterev V.G. Periodic orbits and bifurcations of the vibrational modes of the ozone molecule at high energies. Russian Physics Journal, V. 62, Is. 10, PP. 1917-1925 (2020) 4. Vasilchenko S., Barbe, A., Starikova E., Kassi S., Mondelain D., Campargue A., Tyuterev V. Detection and assignment of ozone bands near 95% of the dissociation threshold: Ultrasensitive experiments for probing potential energy function and vibrational dynamics. Physical Review A, V. 102, P. 052804 (2020) 5. Mikhailenko S., Barbe A. High resolution infrared spectrum of 16O3: The 3600–4300 cm−1 range reinvestigated. Journal of Quantitative Spectroscopy and Radiative Transfer ,V. 244, P. 106823 (2020) 6. Albert D., Antony B., Ba Y.A., Babikov Y.L., … Kochanov.R , …Tyuterev.V., et al. ( 45 authors).A decade with VAMDC: Results and ambitions. Atoms, V. 8, P. 76 (2020) 7. Starikova E., Barbe A., De Backer M.-R., Tyuterev V. Analysis of thirteen absorption bands of 16O18O18O ozone isotopomer in the 950–3500 cm-1 infrared spectral range. Journal of Quantitative Spectroscopy and Radiative Transfer ,V. 257, P. 107364 (2020) 8. Egorov O.V., Tretyakov A.K. Comparative analysis of the interaction potentials of the ozone molecule with atoms of noble gases: O3–Ar and O3–He complexes. Russian Physics Journal, V. 63, Is. 4, PP. 607-615 (2020) Publications [1] and [2] are included in the collection "2020 PCCP HOT Articles" of the Q1 International Journal Physical chemistry chemical physics: https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02177f#!divAbstract https://pubs.rsc.org/en/content/articlelanding/2020/CP/d0cp02457k#!divAbstract

 

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