Structures and Stabilities of H3+(H2)n Clusters (N=1-11)

Authors:
Bernd Diekmann
Peter Borrmann   Phone: +49-441-798-3362   Fax: +49-441-798-3201
Eberhard R. Hilf   Phone: +49-441-798-2543   Fax: +49-441-798-3201

Files:
http://xxx.lanl.gov/abs/cond-mat/9412123

Date: 19941231

Article: published in Surface Review and Letters 3, p. 253 (1996)

Abstract:
Geometries and energies for H3+(H2)n clusters 
(n = 0, ..., 11) have been calculated using standard 
''ab initio'' methods. Up to clusters with n = 6, four 
different Pople basis sets (DZ, TZ, TZP) have been used 
in the calculations. For larger cluster sizes, the
calculations have been carried out with one basis set
(DZ) using the HF/CISD method. We discuss here only the 
nice counterplay of polarisation effects between the 
central H3+ ion and the adsorbed H2 molecules, which 
naturally governs both the geometric structure and the 
energy of the clusters. 

DC-Metatags done by WUFI 1.1
MetaData by Thomas Severiens on 19 November 1998
Supporting work done by Sandra Valeska Bergmann.