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dc.contributor.author
Chamorro, Yuly
dc.contributor.author
Flórez, Edison
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Maldonado, Alejandro Fabián
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Aucar, Gustavo Adolfo
dc.contributor.author
Restrepo Cossio, Albeiro Alonso
dc.date.available
2021-06-11T13:20:32Z
dc.date.issued
2020-12
dc.identifier.citation
Chamorro, Yuly; Flórez, Edison; Maldonado, Alejandro Fabián; Aucar, Gustavo Adolfo; Restrepo Cossio, Albeiro Alonso; Microsolvation of heavy halides; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 121; 7; 12-2020; 1-18
dc.identifier.issn
0020-7608
dc.identifier.uri
http://hdl.handle.net/11336/133671
dc.description.abstract
The fundamental question of how intermolecular interactions lead to the stabilization of heavy halides (Br−, I−, At−) microsolvated with up to six explicit water molecules is addressed here. An exhaustive exploration of the potential energy surfaces using a random search algorithm followed by optimization of molecular geometries using pseudopotentials and at the full four component relativistic levels of theory, affords a good number of structures with high probabilities of occurrence, highlighting the important role of local minima to reproduce experimentally measured properties. Sequential hydration enthalpies for astatide are reported here for the first time in the scientific literature. Closed shell (ionic, long range) as well as intermediate character interactions (contributions from closed shell and covalent) are at play stabilizing the clusters. The ability of water molecules to either donate or to accept electron density dictates the nature and strength of the corresponding hydrogen bonds in solvation shells. Binding energies and molecular geometries are shown to be more sensitive to electron correlation than to relativistic effects.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
HEAVY HALIDES
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INTERMOLECULAR INTERACTIONS
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MICROSOLVATION
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POTENTIAL ENERGY SURFACES
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RELATIVISTIC EFFECTS
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Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Microsolvation of heavy halides
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-06-10T19:28:26Z
dc.identifier.eissn
0020-7608
dc.journal.volume
121
dc.journal.number
7
dc.journal.pagination
1-18
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Chamorro, Yuly. Universidad de Antioquia; Colombia. University Of Groningen. Faculty Of Science And Engineering.; Países Bajos
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Fil: Flórez, Edison. Massey University; Nueva Zelanda
dc.description.fil
Fil: Maldonado, Alejandro Fabián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
dc.description.fil
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
dc.description.fil
Fil: Restrepo Cossio, Albeiro Alonso. Universidad de Antioquia; Colombia
dc.journal.title
International Journal of Quantum Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/qua.26571
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/qua.26571
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