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Title: New H2O–H2O collisional rate coefficients for cometary applications

Abstract

ABSTRACT We re-introduce a semiclassical methodology based on theories developed for the determination of broadening coefficients. We show that this simple and extremely fast methodology provides results that are in good agreement with results obtained using the more sophisticate MQCT approach. This semiclassical methodology could be an alternative approach which allows to provide large sets of collisional data for very complex molecular systems. It saves time both on the determination of potential energy surfaces and on the collisional dynamical calculations. In addition, this paper provides more complete sets of rotational de-excitation cross-sections and rate coefficients of H2O perturbed by a thermal average of water molecules. Those data can be used in the radiative transfer modelling of cometary atmospheres.

Authors:
 [1];  [2];  [2];  [3]
  1. Observatoire de Paris, PSL Université, CNRS, Sorbonne Université, LERMA, 4 Place Jussieu, F-75005 Paris, France
  2. Marquette University, Chemistry Department, Milwaukee, WI 53233, USA
  3. Observatoire de Paris, PSL Université, CNRS, Sorbonne Université, LERMA, 5 Place Janssen, F-92195 Meudon Cedex, France
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1670218
Grant/Contract Number:  
AC02-5CH11231
Resource Type:
Journal Article: Published Article
Journal Name:
Monthly Notices of the Royal Astronomical Society
Additional Journal Information:
Journal Name: Monthly Notices of the Royal Astronomical Society Journal Volume: 498 Journal Issue: 4; Journal ID: ISSN 0035-8711
Publisher:
Oxford University Press
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Boursier, C., Mandal, B., Babikov, D., and Dubernet, M. L. New H2O–H2O collisional rate coefficients for cometary applications. United Kingdom: N. p., 2020. Web. doi:10.1093/mnras/staa2713.
Boursier, C., Mandal, B., Babikov, D., & Dubernet, M. L. New H2O–H2O collisional rate coefficients for cometary applications. United Kingdom. doi:10.1093/mnras/staa2713.
Boursier, C., Mandal, B., Babikov, D., and Dubernet, M. L. Tue . "New H2O–H2O collisional rate coefficients for cometary applications". United Kingdom. doi:10.1093/mnras/staa2713.
@article{osti_1670218,
title = {New H2O–H2O collisional rate coefficients for cometary applications},
author = {Boursier, C. and Mandal, B. and Babikov, D. and Dubernet, M. L.},
abstractNote = {ABSTRACT We re-introduce a semiclassical methodology based on theories developed for the determination of broadening coefficients. We show that this simple and extremely fast methodology provides results that are in good agreement with results obtained using the more sophisticate MQCT approach. This semiclassical methodology could be an alternative approach which allows to provide large sets of collisional data for very complex molecular systems. It saves time both on the determination of potential energy surfaces and on the collisional dynamical calculations. In addition, this paper provides more complete sets of rotational de-excitation cross-sections and rate coefficients of H2O perturbed by a thermal average of water molecules. Those data can be used in the radiative transfer modelling of cometary atmospheres.},
doi = {10.1093/mnras/staa2713},
journal = {Monthly Notices of the Royal Astronomical Society},
issn = {0035-8711},
number = 4,
volume = 498,
place = {United Kingdom},
year = {2020},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1093/mnras/staa2713

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