We present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments in cold ion traps where the He atoms function as the chief buffer gas at the low trap temperatures. This study employs accurate, ab initio calculations of the interaction potential energy surfaces for these anions, treated as rigid rotors, and the He atom to obtain a wide range of state-changing quantum cross sections and rates at temperatures up to about 100 K. The results are analyzed and compared for the two systems to show differences and similarities between their rates of state-changing dynamics.
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21 June 2020
Research Article|
June 15 2020
Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
Jan Franz
;
Jan Franz
1
Department of Theoretical Physics and Quantum Informatics, Faculty of Applied Physics and Mathematics, Gdańsk University of Technology
, ul. Narutowicza 11/12, 80-233 Gdańsk, Poland
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Barry P. Mant
;
Barry P. Mant
2
Institute for Ion Physics and Applied Physics, University of Innsbruck
, Technikerstr. 25/3, 6020 Innsbruck, Austria
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Lola González-Sánchez
;
Lola González-Sánchez
3
Departamento de Química Física, University of Salamanca
, Plaza de los Caídos s/n, 37008 Salamanca, Spain
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Roland Wester
;
Roland Wester
2
Institute for Ion Physics and Applied Physics, University of Innsbruck
, Technikerstr. 25/3, 6020 Innsbruck, Austria
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Franco A. Gianturco
Franco A. Gianturco
a)
2
Institute for Ion Physics and Applied Physics, University of Innsbruck
, Technikerstr. 25/3, 6020 Innsbruck, Austria
a)Author to whom correspondence should be addressed: francesco.gianturco@uibk.ac.at
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a)Author to whom correspondence should be addressed: francesco.gianturco@uibk.ac.at
J. Chem. Phys. 152, 234303 (2020)
Article history
Received:
April 23 2020
Accepted:
May 27 2020
Citation
Jan Franz, Barry P. Mant, Lola González-Sánchez, Roland Wester, Franco A. Gianturco; Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison. J. Chem. Phys. 21 June 2020; 152 (23): 234303. https://doi.org/10.1063/5.0011585
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