A quantitative theoretical study of the dissociative recombination of SH⁺ with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH⁺ and SH. The block diagonalization method was used to disentangle strongly interacting SH valence and Rydberg states and to construct a diabatic Hamiltonian whose diagonal matrix elements provide the diabatic potential energy curves. The off-diagonal elements are related to the electronic valence-Rydberg couplings. Cross sections and rate coefficients for the dissociative recombination reaction were calculated with a stepwise version of the multichannel quantum defect theory, using the molecular data provided by the block diagonalization method. The calculated rates are compared with the most recent measurements performed on the ion Test Storage Ring (TSR) in Heidelberg, Germany.

EPJ Web of Conferences, open-access proceedings in physics and related sciences

We present a diabatic representation of the potential energy curves (PECs) for the $$^4{{\Pi}} $$4 Π states of $$\mathrm {SH}$$SH . Multireference, configuration interaction (MRCI) calculations were used to determine high-accuracy adiabatic PECs of both $$\mathrm {SH}$$SH and $${\mathrm {SH}}^+$$SH + from which the diabatic representation is constructed for $$\mathrm {SH}$$SH . The adiabatic PECs exhibit many avoided crossings due to strong Rydberg-valence mixing. We employ the block diagonalization method, an orthonormal rotation of the adiabatic Hamiltonian, to disentangle the valence autoionizing and Rydberg $$^4\Pi $$4 Π states of $$\mathrm {SH}$$SH by constructing a diabatic Hamiltonian. The diagonal elements of the diabatic Hamiltonian matrix at each nuclear geometry render the diabatic PECs and the off-diagonal elements are related to the state-to-state coupling. Care is taken to assure smooth variation and consistency of chemically significant molecular orbitals across the entire geometry domain.

This perspective article highlights the critical implementation gap between national quantum strategies and classroom-level reality in primary and secondary education. National-level legislation and policy actions have elevated quantum to a global priority and we contend that educational research necessary to operationalize quantum concepts in primary and secondary education programs remains profoundly underdeveloped. Quantum-related education research in primary and secondary programs accounts for less than 0.2% of STEM education literature—fewer than 40 foundational papers compared to approximately 18 000 broader physics and chemistry education studies during 2018–2025. We advocate for a concerted increase in reliable, educational research that moves beyond isolated teaching ideas toward scalable, assessed curricular models aligned with established pedagogical frameworks and existing educational standards. We suggest that bridging this gap between high-level policy aspirations and classroom implementation is essential to ensure the second quantum revolution includes the next generation of learners, securing a robust and equitable quantum-enabled future.

Assessment of DFT methods through analysis of the Renner–Teller effect (RTE) in the state of the NCO radical was completed. Our results suggest that the amount of exact exchange at long range is important for an accurate description of the RTE in NCO. DFT functionals from the B3LYP, PBE, TPSS, M06, and M11 families with standard Correlation Consistent, 6‐311G split valence family, as well as Sadlej, and Sapporo polarized triple‐ζ basis sets were assessed. Our Renner coefficients are compared with previously published theoretical and experimental results to characterize the overall accuracy of various functional/basis set combinations in determining the RTE splitting in the (bending) modes of . We suggest that this method of analysis can be extended to other systems, serve as an accuracy metric when selecting a functional, and provide a means to create training sets for machine learning in computational molecular physics applications.