Title Molecular clusters of hydrogen, deuterium and tritium: especially cationic species $H_{3}+(H_{2})_{m}$: m=2,5 and 14Molecular clusters of hydrogen, deuterium and tritium: especially cationic species $H_{3}+(H_{2})_{m}$: m=2,5 and 14 Author Howard, I.A. Leys, F.E. March, N.H. Van Alsenoy, C. Alonso, J.A. Rubio, A. Faculty/Department Faculty of Sciences. Chemistry Faculty of Sciences. Physics Research group Department of Physics Structural chemistry group Publication type conferenceObject Publication 2003 2003 Subject Physics Source (journal) Nanotechnology Source (book) Conference on Nanotechnology, MAY 19-21, 2003, MASPALOMAS, SPAIN Volume/pages 5118(2003), p. 331-339 ISSN 0277-786X ISBN 0-8194-4978-4 ISI 000184049000038 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract Two recent experimental studies by Zweiback et al. (Phys. Rev. Lett. 84, 2634 (2000)] and by Gobet et al. [Phys. Rev. Lett. 89, 183403 (2002)) have motivated us to study the ground-state geometry and the consequent electronic structure of the singly-charged cationic hydrogen cluster H-3(+)(H-2)(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 yields an isosceles triangle H-3, with charge similar to 0.85\e\, and sides 0.852 and 0.884 Angstrom, flanked by two H-2 molecules lying parallel to each other, with bond lengths of 0.740 Angstrom. In contrast, for the H-13(+) cluster, the central 'building block' is equilateral H-3 with bond length 0.861 Angstrom, and with charge similar to 0.815\e\. This configuration of H-3 is flanked by three almost-parallel H-2 molecules with bond length 0.739 Angstrom. 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-31(+). E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000184049000038&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000184049000038&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000184049000038&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle