2024-03-29T04:57:44Zhttps://gredos.usal.es/oai/requestoai:gredos.usal.es:10366/1386902022-02-07T15:38:58Zcom_10366_138663com_10366_4512com_10366_3823col_10366_138665
Investigating the electronic properties and structural features of MgH and of MgH−anions
González Sánchez, Lola
Gómez Carrasco, Susana Raquel
Santadaría, Alberto M.
Gianturco, Franco A.
Wester, Roland
Atomic and molecular physics
Atomic & molecular collisions
Interatomic & molecular potentials
[EN]In the present paper we analyze in detail several properties of the MgH − anion and the MgH neutral molecule using accurate ab initio quantum computational methods in order to establish with a higher reliability specific molecular features like the gas-phase electron affinity, the Franck-Condon factors for excitation of the neutral and of its anion to their lower electronic states, and the general feasibility of employing the anion in photodetachment experiments after its confinement in cold ion traps. The calculations suggest that the electron affinity value is in agreement with an existing early experiment and, further, places on it an error bar smaller than that given before. Accurate zero-point-energy corrections are also included in our calculations and their effects discussed.
2018-10-25
2018-10-25
2017-10-06
info:eu-repo/semantics/article
González-Sánchez, L., Gómez-Carrasco, S., Santadaría, A.M., Gianturco, F.A., Wester, R. (2017). Investigating the electronic properties and structural features of MgH and of MgH−anions. Phys. Rev. A, 96, 042501
1050-2947
http://hdl.handle.net/10366/138690
10.1103/PhysRevA.96.042501
eng
https://doi.org/10.1103/PhysRevA.96.042501
CTQ2012-37404- C02
CTQ2015-65033-P
CSD2009-00038
https://creativecommons.org/licenses/by-nc-nd/3.0/
info:eu-repo/semantics/openAccess
Attribution-NonCommercial-NoDerivs 3.0 Unported
American Physical Society (Nueva York, Estados Unidos)