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[HTML][HTML] High resolution infrared spectroscopy in support of ozone atmospheric monitoring and validation of the potential energy function
The first part of this review is a brief reminder of general information concerning atmospheric
ozone, particularly related to its formation, destruction, observations of its decrease in the …
ozone, particularly related to its formation, destruction, observations of its decrease in the …
Single-and multireference electronic structure calculations for constructing potential energy surfaces
Recent developments in single and multireference electronic structure methods and the
approaches suitable to generate ab initio data that may be employed in the construction of …
approaches suitable to generate ab initio data that may be employed in the construction of …
Localized and delocalized bound states of the main isotopologue 48 O 3 and of 18 O-enriched 50 O 3 isotopomers of the ozone molecule near the dissociation …
Knowledge of highly excited rovibrational states of ozone isotopologues is of key importance
for modelling the dynamics of exchange reactions, for understanding longstanding problems …
for modelling the dynamics of exchange reactions, for understanding longstanding problems …
Detection and assignment of ozone bands near 95% of the dissociation threshold: Ultrasensitive experiments for probing potential energy function and vibrational …
S Vasilchenko, A Barbe, E Starikova, S Kassi… - Physical Review A, 2020 - APS
Ozone formation and depletion play a key role in various physical and chemical atmospheric
processes which remain to be understood in more detail. The modeling of such phenomena …
processes which remain to be understood in more detail. The modeling of such phenomena …
[HTML][HTML] Perspective: Accurate ro-vibrational calculations on small molecules
J Tennyson - The Journal of Chemical Physics, 2016 - pubs.aip.org
In what has been described as the fourth age of quantum chemistry, variational nuclear
motion programs are now routinely being used to obtain the vibration-rotation levels and …
motion programs are now routinely being used to obtain the vibration-rotation levels and …
The Role of Ozone Vibrational Resonances in the Isotope Exchange Reaction 16O16O + 18O → 18O16O + 16O: The Time-Dependent Picture
We consider the time-dependent dynamics of the isotope exchange reaction in collisions
between an oxygen molecule and an oxygen atom: 16O16O+ 18O→ 16O18O+ 16O. A …
between an oxygen molecule and an oxygen atom: 16O16O+ 18O→ 16O18O+ 16O. A …
Calculation of molecular vibrational spectra on a quantum annealer
Until recently molecular energy calculations using quantum computing hardware have been
limited to gate-based quantum computers. In this paper, a new methodology is presented to …
limited to gate-based quantum computers. In this paper, a new methodology is presented to …
Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach
Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of O 3
16 were determined using a previously developed efficient approach, which combines …
16 were determined using a previously developed efficient approach, which combines …
Towards the intensity consistency of the ozone bands in the infrared range: Ab initio corrections to the S&MPO database
Accurate knowledge of line parameters, and particularly line intensities is of primary
importance for satellite, ground based and balloon measurements of the ozone …
importance for satellite, ground based and balloon measurements of the ozone …
Long-range ab initio potential energy surface for the ground electronic state of the ozone molecule with the accurate dissociation asymptote
O Egorov, RV Kochanov, V Tyuterev… - Chemical Physics …, 2023 - Elsevier
In this work an excellent agreement was achieved between the empirical (9230.08±4.85
cm− 1) and theoretical (9230.70 cm− 1) values of the first dissociation limit (D e) of O 3. Ab …
cm− 1) and theoretical (9230.70 cm− 1) values of the first dissociation limit (D e) of O 3. Ab …