Structural studies of the water pentamer
ABSTRACT: A computational study of the water pentamer gas phase conformational space is reported in this Letter. Forty-four stationary points distributed among 12 structural patterns were located at the MP2/6– 311++G(d,p) level. At least 5 geometrical motifs (25 structures) are predicted within 3 kc...
- Autores:
-
Hadad Arriagada, Cacier Zilahy
Guerra Tamayo, Doris Lucia
David, Jorge
Restrepo Cossio, Albeiro Alonso
- Tipo de recurso:
- Article of investigation
- Fecha de publicación:
- 2011
- Institución:
- Universidad de Antioquia
- Repositorio:
- Repositorio UdeA
- Idioma:
- eng
- OAI Identifier:
- oai:bibliotecadigital.udea.edu.co:10495/13160
- Acceso en línea:
- http://hdl.handle.net/10495/13160
- Palabra clave:
- Electron densities
Hydrogen bonding
Water pentamer
Densidades de electrones
Enlaces de hidrógeno
Pentámero de agua
- Rights
- openAccess
- License
- Atribución-NoComercial-SinDerivadas 2.5 Colombia
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Structural studies of the water pentamer |
| title |
Structural studies of the water pentamer |
| spellingShingle |
Structural studies of the water pentamer Electron densities Hydrogen bonding Water pentamer Densidades de electrones Enlaces de hidrógeno Pentámero de agua |
| title_short |
Structural studies of the water pentamer |
| title_full |
Structural studies of the water pentamer |
| title_fullStr |
Structural studies of the water pentamer |
| title_full_unstemmed |
Structural studies of the water pentamer |
| title_sort |
Structural studies of the water pentamer |
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Hadad Arriagada, Cacier Zilahy Guerra Tamayo, Doris Lucia David, Jorge Restrepo Cossio, Albeiro Alonso |
| dc.contributor.author.none.fl_str_mv |
Hadad Arriagada, Cacier Zilahy Guerra Tamayo, Doris Lucia David, Jorge Restrepo Cossio, Albeiro Alonso |
| dc.subject.none.fl_str_mv |
Electron densities Hydrogen bonding Water pentamer Densidades de electrones Enlaces de hidrógeno Pentámero de agua |
| topic |
Electron densities Hydrogen bonding Water pentamer Densidades de electrones Enlaces de hidrógeno Pentámero de agua |
| description |
ABSTRACT: A computational study of the water pentamer gas phase conformational space is reported in this Letter. Forty-four stationary points distributed among 12 structural patterns were located at the MP2/6– 311++G(d,p) level. At least 5 geometrical motifs (25 structures) are predicted within 3 kcal/mol of the most stable conformation at the CCSD(T)/aug–cc–pVTZ//MP2/6–311++G(d,p) level. We show evidence that dipole–dipole interactions are at play in stabilizing the clusters. Electron densities and their Laplacians at the hydrogen bond critical points were found to be linearly correlated with relative energies for all clusters. Logarithmic relationships were found for the ½req; qðrc Þ and ½req; r2 qðrc Þ pairs in all hydrogen bonds. |
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2011 |
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2011 |
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2020-01-14T16:44:01Z |
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2020-01-14T16:44:01Z |
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info:eu-repo/semantics/article |
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Artículo de investigación |
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F. Ramírez, C. Z. Hadad Arriagada, D. L. Guerra Tamayo, J. David, and A. A. Restrepo Cossio, “Structural studies of the water pentamer,” Chemical Physics Letters, vol. 507, no. 4-6, pp. 229-233, 2011. https://doi.org/10.1016/j.cplett.2011.03.084 |
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0009-2614 |
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http://hdl.handle.net/10495/13160 |
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10.1016/j.cplett.2011.03.084 |
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F. Ramírez, C. Z. Hadad Arriagada, D. L. Guerra Tamayo, J. David, and A. A. Restrepo Cossio, “Structural studies of the water pentamer,” Chemical Physics Letters, vol. 507, no. 4-6, pp. 229-233, 2011. https://doi.org/10.1016/j.cplett.2011.03.084 0009-2614 10.1016/j.cplett.2011.03.084 |
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http://hdl.handle.net/10495/13160 |
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eng |
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eng |
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Atribución-NoComercial-SinDerivadas 2.5 Colombia |
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Hadad Arriagada, Cacier ZilahyGuerra Tamayo, Doris LuciaDavid, JorgeRestrepo Cossio, Albeiro Alonso2020-01-14T16:44:01Z2020-01-14T16:44:01Z2011F. Ramírez, C. Z. Hadad Arriagada, D. L. Guerra Tamayo, J. David, and A. A. Restrepo Cossio, “Structural studies of the water pentamer,” Chemical Physics Letters, vol. 507, no. 4-6, pp. 229-233, 2011. https://doi.org/10.1016/j.cplett.2011.03.0840009-2614http://hdl.handle.net/10495/1316010.1016/j.cplett.2011.03.084ABSTRACT: A computational study of the water pentamer gas phase conformational space is reported in this Letter. Forty-four stationary points distributed among 12 structural patterns were located at the MP2/6– 311++G(d,p) level. At least 5 geometrical motifs (25 structures) are predicted within 3 kcal/mol of the most stable conformation at the CCSD(T)/aug–cc–pVTZ//MP2/6–311++G(d,p) level. We show evidence that dipole–dipole interactions are at play in stabilizing the clusters. Electron densities and their Laplacians at the hydrogen bond critical points were found to be linearly correlated with relative energies for all clusters. Logarithmic relationships were found for the ½req; qðrc Þ and ½req; r2 qðrc Þ pairs in all hydrogen bonds.4application/pdfengElsevierHolandainfo:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_2df8fbb1https://purl.org/redcol/resource_type/ARTArtículo de investigaciónhttp://purl.org/coar/version/c_970fb48d4fbd8a86http://purl.org/coar/version/c_970fb48d4fbd8a85Atribución-NoComercial-SinDerivadas 2.5 Colombiainfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/co/http://purl.org/coar/access_right/c_abf2https://creativecommons.org/licenses/by-nc-nd/4.0/Electron densitiesHydrogen bondingWater pentamerDensidades de electronesEnlaces de hidrógenoPentámero de aguaStructural studies of the water pentamerChemical Physics Letters2292335074-6CC-LICENSElicense_urllicense_urltext/plain; charset=utf-849http://bibliotecadigital.udea.edu.co/bitstream/10495/13160/2/license_url4afdbb8c545fd630ea7db775da747b2fMD52license_textlicense_texttext/html; charset=utf-80http://bibliotecadigital.udea.edu.co/bitstream/10495/13160/3/license_textd41d8cd98f00b204e9800998ecf8427eMD53license_rdflicense_rdfapplication/rdf+xml; charset=utf-80http://bibliotecadigital.udea.edu.co/bitstream/10495/13160/4/license_rdfd41d8cd98f00b204e9800998ecf8427eMD54LICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://bibliotecadigital.udea.edu.co/bitstream/10495/13160/5/license.txt8a4605be74aa9ea9d79846c1fba20a33MD55ORIGINALGerraDoris_2011_Structuralstudiespentamer.pdfGerraDoris_2011_Structuralstudiespentamer.pdfArtículo de investigaciónapplication/pdf449033http://bibliotecadigital.udea.edu.co/bitstream/10495/13160/1/GerraDoris_2011_Structuralstudiespentamer.pdf6b33f5245d6740e121b4276b82fed3e9MD5110495/13160oai:bibliotecadigital.udea.edu.co:10495/131602021-06-17 13:51:51.501Repositorio Institucional Universidad de Antioquiaandres.perez@udea.edu.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 |