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Full dimensional potential energy surface for the ground state of H 4 + system based on triatomic-in-molecules formalism

AuthorsSanz-Sanz, Cristina ; Roncero, Octavio ; Paniagua, Miguel; Aguado, Alfredo
KeywordsHydrogen reactions
Ab initio calculations
Issue Date2013
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 139: 184302 (2013)
AbstractIn this work, we present a global potential energy surface for the ground electronic state of the H4 + based on ab initio calculations. The final fit is based on triatomics-in-molecules (TRIM) approximation and it includes extra four-body terms for the better description of some discrepancies found on the TRIM model. The TRIM method itself allows a very accurate description of the asymptotic regions. The global fit uses more than 19 000 multireference configuration interaction ab initio points. The global potential energy surface has an overall root mean square error of 0.013 eV for energies up to 2 eV above the global minimum. This work presents an analysis of the stationary points, reactant and product channels, and crossing between the two lowest TRIM adiabatic states. It is as well included a brief description of the two first excited states of the TRIM matrix, concluding that TRIM method is a very good approximation not only for the ground state but also for at least two of the excited states of H4 + system. © 2013 AIP Publishing LLC.
Identifiersdoi: 10.1063/1.4827640
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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