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Structural Studies of the Water Tetramer by Jhon F. Pérez; C. Z. Hadad; Albeiro Restrepo is a Physics and Astronomy article available to read on EtoBox.

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## Abstract In this article, we report the geometries and properties of the structural isomers obtained from a random walk of the potential energy surface of the water tetramer. Eight structures were obtained after B3LYP/6‐311++G\*\* and MP2/6‐311++G\*\* optimization of 59 candidate structures generated from a stochastic search of the PM3 conformational space. The random search was carried out using a recently proposed modified Metropolis acceptance test in the simulated annealing procedure. Highly correlated CCSD(T)/6‐311++G\*\* energies on the MP2 geometries were calculated and used to determine relative stabilities and to estimate isomer concentrations. We obtained three different geometrical motifs: planar cyclic tetramers, planar cyclic trimers interacting with an extra off‐plane water molecule, and a bicycle‐like structure. Our CCSD(T) energies, in agreement with previous reports, predict the global minimum to be a planar cyclic tetramer with hydrogen atoms alternating above and under the plane. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008

Who reads Structural Studies of the Water Tetramer?

Author

Jhon F. Pérez; C. Z. Hadad; Albeiro Restrepo

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2008

Language

EN

Field

Physics and Astronomy (Physical Sciences)