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Proceedings Paper

Molecular clusters of hydrogen, deuterium, and tritium: especially cationic species H+3 (H2)m: m=2, 5 and 14
Author(s): I. A. Howard; Frederik E. Leys; N. H. March; C. Van Alsenoy; Julio A. Alonso; Angel Rubio
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Paper Abstract

Two recent experimental studies by Zweiback et al. and by Gobet et al. have motivated us to study the ground-state geometry and the consequent electronic structure of the singly-charged cationic hydrogen cluster H3+(H2)m for m=2,5 and 14, using at first the Hartree-Fock approximation. For the H+7 cluster the fully optimized ground-state geometry yeilds an isosceles triangle H3, with charge ~ 0.85(e), and sides 0.852 and 0.884 Å flanked by two H2 molecules lying parallel to each other, wiht bond lengths of 0.740 Å. In contrast, for the H+13 cluster, the central 'building block' is equilateral H3 with bond length 0.861 Å, and with charge ~0.815(e). This configuration of H3 is flanked by three almost-parallel H2 molecules with bond length 0.739 A. MP2 refinements of geometry, charge distribution and normal mode vibrational frequencies of the cationic tritium cluster T+7 and the corresponding deuterium cluster D+13 are also reported. Finally, Hartree-Fock and MP2 results are recorded for H+13.

Paper Details

Date Published: 29 April 2003
PDF: 9 pages
Proc. SPIE 5118, Nanotechnology, (29 April 2003); doi: 10.1117/12.502152
Show Author Affiliations
I. A. Howard, Univ. Antwerpen (Belgium)
Frederik E. Leys, Univ. Antwerpen (Belgium)
N. H. March, Univ. Antwerpen (Belgium)
Univ. of Oxford (United Kingdom)
C. Van Alsenoy, Univ. Antwerpen (Belgium)
Julio A. Alonso, Donostia International Physics Ctr. (Spain)
Angel Rubio, Donostia International Physics Ctr. (Spain)

Published in SPIE Proceedings Vol. 5118:
Robert Vajtai; Xavier Aymerich; Laszlo B. Kish; Angel Rubio, Editor(s)

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