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Título

Molecular clusters of hydrogen, deuterium, and tritium: especially cationic species H3+(H2)m: m=2, 5 and 14

Autor Howard, I. A.; Leys, F. E.; March, Norman H.; Alsenoy, C. van; Alonso, J. A. ; Rubio, Angel
Fecha de publicación 2003
EditorSociety of Photo-Optical Instrumentation Engineers
Citación Proceedings of SPIE 5118: 331-339 (2003)
ResumenTwo 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.
Descripción Presentado a la Conferencia "Nanotechnology: Power of Computation for Nanotechnology" celebrada en Gran Canaria (España) el 19 de mayo de 2003.
Versión del editorhttp://dx.doi.org/10.1117/12.502152
URI http://hdl.handle.net/10261/98469
DOI10.1117/12.502152
ISSN1996-756X
E-ISSN0277-786X
Aparece en las colecciones: (CFM) Comunicaciones congresos
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