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Título: | Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States |
Autor: | Bartolomei, Massimiliano CSIC ORCID ; González-Lezana, Tomás CSIC ORCID ; Campos-Martínez, José CSIC ORCID; Hernández, Marta I. CSIC ORCID; Pirani, Fernando | Fecha de publicación: | 6-sep-2019 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry A 123(39): 8397-8405 (2019) | Resumen: | Complexes between metal cations and molecular hydrogen are systems quite amenable for precise spectroscopic and theoretical studies, and at the same time, they are relevant for applications in hydrogen storage and astrochemistry. In this work, we report new intermolecular potential energy surfaces and rovibrational states calculations for complexes involving molecular hydrogen and alkaline metal cations, M+−H2 (M+ = Na+, K+, Rb+, Cs+). The intermolecular potentials, formulated in an internally consistent way to emphasize differences in the properties of the systems, are represented by simple analytical expressions whose parameters have been optimized from comparison with accurate ab initio calculations. Properties of the low-lying bound statesbinding energies, frequencies, and rotational constantsare compared with previous measurements or computations and an overall good agreement is achieved, supporting the reliability of the present formulation. Variations of these properties as a function of the cation size and isotopic substitution, with a proper sequence of ortho and para rotational levels, are also discussed. | Descripción: | 9 pags., 4 figs., 3 tabs. | Versión del editor: | https://doi.org/10.1021/acs.jpca.9b05937 | URI: | http://hdl.handle.net/10261/192409 | DOI: | 10.1021/acs.jpca.9b05937 | ISSN: | 1089-5639 | E-ISSN: | 1520-5215 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
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Hydrogen.pdf | Postprint artículo | 640,8 kB | Adobe PDF | Visualizar/Abrir |
Supplementary information.pdf | Suplementary information | 297,65 kB | Adobe PDF | Visualizar/Abrir |
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