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The properties of ion-water clusters. I. The protonated 21-water cluster
Abstract
The ab initio atom-centered density-matrix propagation approach and the multistate empirical valence bond method have been employed to study the structure,dynamics, and rovibrational spectrum of a hydrated proton in the “magic” 21 water cluster. In addition to the conclusion that the hydrated proton tends to reside on the surface of the cluster, with the lone pair on the protonated oxygen pointing “outwards,” it is also found that dynamical effects play an important role in determining the vibrational properties of such clusters. This result is used to analyze and complement recent experimental and theoretical studies.
© 2005 American Institute of Physics
Received 25 April 2005
Accepted 01 July 2005
Published online 29 August 2005
Acknowledgments:
One of the authors (G.A.V.) acknowledges the support of this research by the National Science Foundation (Grant No. CHE-0317132), and another author (S.S.I.) acknowledges the Camille and Henry Dreyfus Foundation and the Chemistry department at Indiana University, Bloomington. We acknowledge Professor Krishnan Raghavachari for useful discussions on the subject.
Article outline:
I. INTRODUCTION
II. COMPUTATIONAL METHODOLOGY
III. RESULTS AND DISCUSSION
A. Structural properties: Amphiphilicity of the hydrated proton
B. Analysis of vibrational spectrum: Comparison to experiment
C. Effect of argon
IV. CONCLUSIONS
/content/aip/journal/jcp/123/8/10.1063/1.2007628
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/8/10.1063/1.2007628
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/content/aip/journal/jcp/123/8/10.1063/1.2007628
2005-08-29
2015-12-13
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