2023A&A...671A..51M


Query : 2023A&A...671A..51M

2023A&A...671A..51M - Astronomy and Astrophysics, volume 671A, 51 (2023/3-1)

Rate coefficients for rotational state-to-state transitions in H2O + H2O collisions for cometary and planetary applications, as predicted by mixed quantum-classical theory.

MANDAL B. and BABIKOV D.

Abstract (from CDS):

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.

Abstract Copyright: © The Authors 2023

Journal keyword(s): molecular data - submillimeter: planetary systems - ISM: molecules - planets and satellites: fundamental parameters - astronomical databases: miscellaneous - comets: general

VizieR on-line data: <Available at CDS (J/A+A/671/A51): Generate_TACS.f90 MQCT_TACS.dat Makefile engines.f90>

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