Title
Molecular clusters of hydrogen, deuterium and tritium: especially cationic species <tex>$H_{3}+(H_{2})_{m}$</tex>: m=2,5 and 14Molecular clusters of hydrogen, deuterium and tritium: especially cationic species <tex>$H_{3}+(H_{2})_{m}$</tex>: m=2,5 and 14
Author
Faculty/Department
Faculty of Sciences. Chemistry
Faculty of Sciences. Physics
Research group
Department of Physics
Structural chemistry group
Publication type
conferenceObject
Publication
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(+).
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