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...

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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
Description
Summary: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.