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Global potential energy surface for the ground electronic state of H 3 +: A DFT approach

AuthorsBarragán, Patricia ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo
Issue Date2011
PublisherJohn Wiley & Sons
CitationInternational Journal of Quantum Chemistry 111: 368- 374 (2011)
AbstractA ground potential energy surface for the H3 + ion is obtained using density functional theory. The potential was calculated using the B3(H) hybrid functional that has been specifically parametrized for protonated hydrogen clusters. The surface has the appropriate topology to correctly describe equilibrium structures, linearization barrier, and dissociation limits, and its features are compared with previous very high accurate ab initio studies available, as well as with earlier and recent reported analytical potential energy surfaces. It is found that such approach produces a reasonable global potential, representing all aspects of ground-state H3 +. Such representations are, in particular, interesting for studying high-lying bound states of H3 +, and thus, for a more accurate description of the PES, further improvement of the density functional used in the present DFT calculations is proposed. © 2010 Wiley Periodicals, Inc.
Identifiersdoi: 10.1002/qua.22641
issn: 0020-7608
Appears in Collections:(CFMAC-IFF) Artículos
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