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Molecular clusters of hydrogen, deuterium and tritium: especially cationic species : m=2,5 and 14
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| Abstract |
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| 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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English
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| Source (journal) |
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Nanotechnology | |
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Conference on Nanotechnology, MAY 19-21, 2003, MASPALOMAS, SPAIN | |
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2003
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| ISBN |
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0-8194-4978-4
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5118(2003), p. 331-339
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| ISI |
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000184049000038
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