An evaluation of water cluster geometries derived from semi-empirical AM1 calculations

Herndon, W. C. ; Radhakrishnan, T. P. (1988) An evaluation of water cluster geometries derived from semi-empirical AM1 calculations Chemical Physics Letters, 148 (6). pp. 492-496. ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/0...

Related URL: http://dx.doi.org/10.1016/0009-2614(88)80319-1

Abstract

The calculated geometries of water clusters, (H2O)n with n = 2-6, obtained from the semi-empirical AM1 procedure differ from geometries based on ab initio calculations. The AM1 hydrogen-bonded linear dimer with Cs symmetry reported by Dewar et al., which corresponds to the most stable ab initio or experimental geometry, is only a local minimum. The AM1 Cs dimer is found to be 2.0 kcal less stable than an unusual cyclic bifurcated structure (approximately C2h symmetry) in which one of the lone pairs of electrons from each water molecule bisects the HOH bond angle of the other molecule. An additional local minimum, 1.7 kcal more stable than the reported Cs structure, consists of a C2v framework in which the two hydrogen atoms of one water molecule coordinate to both lone pairs of the second molecule. These results lead to questions regarding the use of the present AM1 parameterization in studies of hydrogen bonding.

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ID Code:72535
Deposited On:29 Nov 2011 04:09
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