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Title

Three states global fittings with improved long range: singlet and triplet states of H+3

AuthorsAguado, Alfredo CSIC ORCID; Roncero, Octavio CSIC ORCID ; Sanz-Sanz, Cristina CSIC ORCID
Issue Date9-Sep-2020
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 23: 7735-7747 (2021)
AbstractFull dimensional analytical fits of the coupled potential energy surfaces for the three lower singlet and triplet adiabatic states of H+3are developed, providing analytic derivatives and non-adiabatic coupling matrix elements. The fits are highly accurate and include an improved description of the long range interactions, including new terms for the description of the long range in the diatomic fits and the atom-diatom dissociation channels. The fits are based on the DIM formalism including three body terms in Hamiltonian matrix elements, each of them obeying Spermutational symmetry, where the positive charge is placed in either of the three hydrogen atoms, but the full system obeys Spermutational symmetry, invariant under all permutations of the nuclei. Theab initiopoints used in the fitting are obtained from a complete basis set extrapolation, made for all electronic states. Total root mean square errors of the fits are 27 and 12 cm, for the singlet and triplet states, respectively. The errors in the channels are lower than 2 cmand 6 cmfor the H + H+2and H+ Hchannels respectively. The new fits have been used to calculate the rovibrational bound states of the lowest singlet and lowest triplet states showing very good agreement with previous calculations in the literature.
Description13 pag., 9 figs., 7 tabs. -- This article is part of the themed collection: Festschrift for Peter Toennies - New Horizons in the Dynamics of Molecules: from Gases to Surfaces
Publisher version (URL)http://dx.doi.org/10.1039/d0cp04100a
URIhttp://hdl.handle.net/10261/258684
Identifiersdoi: 10.1039/d0cp04100a
issn: 1463-9076
Appears in Collections:(CFMAC-IFF) Artículos




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