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Presentado a la Conferencia "Nanotechnology: Power of Computation for Nanotechnology" celebrada en Gran Canaria (España) el 19 de mayo de 2003.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.KVA thanks the University of Antwerp for financial support under grant GOA-BOF-UA nr\ud23. This work received financial support from MCyT of Spain Grants MAT2001-04499 and MAT2001-0946 and the EC-RTN program NANOPHASE (contract HPRN-CT-2000-00167), Basque Country University and Basque\udHezkuntza Saila.Peer reviewe

Molecular clusters of hydrogen, deuterium, and tritium: especially cationic species H 3 +(H 2 ) m : m=2, 5 and 14