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Global potential energy surface for the ground electronic state of H 3 + : A DFT approach
Author(s) -
Barragán Patricia,
Prosmiti Rita,
Villarreal Pablo,
DelgadoBarrio Gerardo
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22641
Subject(s) - density functional theory , potential energy surface , ground state , potential energy , ab initio , dissociation (chemistry) , surface (topology) , chemistry , linearization , hybrid functional , computational chemistry , physics , atomic physics , quantum mechanics , mathematics , geometry , nonlinear system
A ground potential energy surface for the H 3 +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 H 3 + . Such representations are, in particular, interesting for studying high‐lying bound states of H 3 + , 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. Int J Quantum Chem, 2011