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Correction: Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H3+
Josene M. Toldoab,
Jakob K. Staabac,
Eduard Matitode,
Cina Foroutan-Nejadf and
Henrik Ottosson*a
aDepartment of Chemistry – Ångström, Uppsala University, 751 20 Uppsala, Sweden. E-mail: henrik.ottosson@kemi.uu.se
bUniversité Claude Bernard Lyon 1, ENS de Lyon, CNRS, Laboratoire de Chimie, UMR 5182, 69342, Lyon Cedex 07, France
cDepartment of Chemistry, The University of Manchester, Oxford Road, Manchester, UK
dDonostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain
eIkerbasque, Basque Foundation for Science, 48009 Bilbao, Euskadi, Spain
fInstitute of Organic Chemistry, Polish Academy of Sciences, Warsaw, Poland
First published on 17th February 2026
Abstract
Correction for ‘Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H3+’ by Josene M. Toldo et al., Chem. Sci., 2026, https://doi.org/10.1039/d5sc09067a.
The authors regret that panel A of Fig. 4 in the original article was not complete as its right part, with results for the excited state labelled 11B2, was accidently omitted. The missing part, with the topological analysis of the electron density, the 2D Laplacian of the electron density, and the natural orbitals of the 11B2 state, is contained in the new Fig. 4 shown as follows.
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| Fig. 4 (A) Topological analysis of the electron density, 2D Laplacian of the electron density (in red), and natural orbitals (with populations) for the S0 and 11E′ states, the latter labelled as 21A1 and 11B2 in C2v symmetry. The rays of the basins drawn in blue and density gradient lines in purple. MCI1/n values (computed using Becke-rho’s partition)56 are given below the Laplacian plots of the electron density. (B) Vertical excitation energies and relative energies of H3+ at, respectively, D∞h and D3h symmetries. (C) Magnetically induced ring currents for the 21A1 and 11B2 states which stem from the 11E′ states upon geometric distortions to C2v symmetric structures. The scaling factors reflect how large this distortion was (the value 1.0 represents the H–H bond lengths of the S0 equilibrium geometry). The C2-axis indicates distortions in the direction of forming an acute isosceles triangle (moving H1 atom) and the x-axis distortions along an obtuse isosceles triangle formation (increasing the separation between H2 and H3). | ||
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