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Global potential energy surfaces for the H+ 3 system. Analytical representation of the adiabatic ground-state 11A′ potential

AuthorsAguado, Alfredo ; Roncero, Octavio ; Tablero, César; Sanz, Cristina; Paniagua, Miguel
Issue Date2000
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 112: 1240- 1254 (2000)
AbstractAdiabatic global potential energy surfaces, for singlet and triplet states of A′ and A″ symmetries, were computed for an extensive grid for a total of 8469 conformations of H+ 3 system at full configuration interaction ab initio level and using an extended basis set that has also been optimized for excited states. An accurate (root-mean-square error lower than 20 cm-1) global fit to the ground-state potential is obtained using a diatomics-in-molecules approach corrected by several symmetrized three-body terms with a total of 96 linear parameters and 3 nonlinear parameters. This produces an accurate global potential which represents all aspects of ground-state H+ 3 including the absolute minimum, the avoided crossing and dissociation limits, satisfying the correct symmetry properties of the system. The rovibrational eigenstates have been calculated up to total angular momentum J=20 using hyperspherical coordinates with symmetry adapted basis functions. The infrared spectra thus reproduced is within 1 cm-1 with respect to the experimental values for several transitions. © 2000 American Institute of Physics.
Identifiersdoi: 10.1063/1.480539
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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