Accurate estimates of the abundance of methylene (CH2) in the interstellar medium require knowledge of both the radiative and collisional rate coefficients for the transfer of population between rotational levels. In this work, time-independent quantum close coupling calculations have been carried out to compute rate coefficients for the (de-)excitation of ortho- and para-CH2 in collisions with ortho- and para-H-2. These scattering calculations have employed a recently computed, high-quality potential energy surface, based on the coupled cluster level of theory [RCCSD(T)-F12a], for the interaction of CH2 in its ground (X) over tilde (3)B1 electronic state with H-2. The collisional rate coefficients were obtained for all fine-structure transitions among the first 22 and 24 energy levels of ortho- and para-CH2, respectively, having energies less than 277 cm(-1). These rate coefficients are compared with previous calculated values, obtained by scaling data for CH2-He. In the case of ortho-CH2, whose levels display hyperfine structure, rate coefficients for transitions between hyperfine levels were also computed, by the MJ randomization approximation. Finally, some simple radiative transfer calculations are presented.
机构:
Univ Havre, CNRS, UMR 6294, LOMC, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, FranceUniv Havre, CNRS, UMR 6294, LOMC, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, France
Bop, Cheikh T.
Batista-Romero, Fidel A.
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Univ Havre, CNRS, UMR 6294, LOMC, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, FranceUniv Havre, CNRS, UMR 6294, LOMC, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, France
Batista-Romero, Fidel A.
Faure, Alexandre
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Univ Grenoble Alpes, CNRS, IPAG, F-38000 Grenoble, FranceUniv Havre, CNRS, UMR 6294, LOMC, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, France
Faure, Alexandre
Quintas-Sanchez, Ernesto
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Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USAUniv Havre, CNRS, UMR 6294, LOMC, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, France
Quintas-Sanchez, Ernesto
Dawes, Richard
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Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USAUniv Havre, CNRS, UMR 6294, LOMC, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, France
Dawes, Richard
Lique, Francois
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Univ Havre, CNRS, UMR 6294, LOMC, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, FranceUniv Havre, CNRS, UMR 6294, LOMC, 25 Rue Philippe Lebon,BP 1123, F-76063 Le Havre, France
Lique, Francois
ACS EARTH AND SPACE CHEMISTRY,
2019,
3
(07):
: 1151
-
1157