Document Type
Article
Publication Date
3-2023
Publisher
EDP Sciences
Source Publication
Astronomy & Astrophysics
Source ISSN
0004-6361
Original Item ID
DOI: 10.1051/0004-6361/202245699
Abstract
Aims. We present new calculations of collision cross sections for state-to-state transitions between the rotational states in an H2O + H2O system, which are used to generate a new database of collisional rate coefficients for cometary and planetary applications.
Methods. Calculations were carried out using a mixed quantum-classical theory approach that is implemented in the code MQCT. The large basis set of rotational states used in these calculations permits us to predict thermally averaged cross sections for 441 transitions in para- and ortho-H2O in a broad range of temperatures.
Results. It is found that all state-to-state transitions in the H2O + H2O system split into two well-defined groups, one with higher cross-section values and lower energy transfer, which corresponds to the dipole-dipole driven processes. The other group has smaller cross sections and higher energy transfer, driven by higher-order interaction terms. We present a detailed analysis of the theoretical error bars, and we symmetrized the state-to-state transition matrixes to ensure that excitation and quenching processes for each transition satisfy the principle of microscopic reversibility. We also compare our results with other data available from the literature for H2O + H2O collisions.
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
Mandal, Bikramaditya and Babikov, Dmitri, "Rate Coefficients for Rotational State-To-State Transitions in H2O + H2O Collisions for Cometary and Planetary Applications, as Predicted by Mixed Quantum-Classical Theory" (2023). Chemistry Faculty Research and Publications. 1077.
https://epublications.marquette.edu/chem_fac/1077
Comments
Published version. Astronomy & Astrophysics, Vol. 671 (March 2023). DOI. © 2023 EDP Sciences. Used with permission.
Open Access article, published by EDP Sciences, under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. This article is published in open access under the Subscribe to Open model. Subscribe to A&A to support open access publication.