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| Título: | Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr and HeBr2 Van Der Waals dimers |
Autor: | Lara Castells, María Pilar de CSIC ORCID ; Krems, R.V.; Buchachenko, Alexei A.; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID | Fecha de publicación: | 8-dic-2001 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 115: 10438-10449 (2001) | Resumen: | Ab initio and complete basis set (CBS) extrapolation techniques were used to calculate the electronic states of the HeBr molecule. The transport, scattering, and spectroscopic properties of the HeBr system were characterized as well as the potential energy surfaces (PESs) and vibrational predissociation dynamics of the HeBr2(B) complex. | Descripción: | 12 pags., 5 figs., 9 tabs. | Versión del editor: | https://doi.org/10.1063/1.1415078 | URI: | http://hdl.handle.net/10261/170492 | DOI: | 10.1063/1.1415078 | Identificadores: | doi: 10.1063/1.1415078 issn: 0021-9606 |
| Aparece en las colecciones: | (CFMAC-IFF) Artículos |
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|---|---|---|---|---|
| Complete basis.pdf | 242,16 kB | Adobe PDF |  Visualizar/Abrir |
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