2026-10-14T18:41:30Z https://www.scidb.cn/oai

10.57760/sciencedb.30583 2026-03-23T11:06:00Z

2026-03-23 Ab initio MRD-CI potential energy curves and absolute angular differential cross sections for elastic scattering and charge transfer for He⁺–He doi:10.57760/sciencedb.30583 en He2__PEC.xlsx: Adiabatic potential energy curves (in eV) for the two lowest electronic states of He₂⁺, namely X ²Σᵤ⁺ (ungerade) and A ²Σᵍ⁺ (gerade), as a function of internuclear distance R (in atomic units). The data were computed using the multi-reference singles and doubles configuration interaction (MRD-CI) method. The dataset covers internuclear distances from 0.5 to 20 a.u. (201 grid points). These potential energy curves serve as input for the quantum-mechanical molecular-orbital close-coupling (QMOCC) scattering calculations reported in the associated publication.He_-He_DCS.xlsx: Absolute angular differential cross sections (in Ų/sr) for elastic scattering, charge transfer, and individual gerade (A ²Σᵍ⁺) and ungerade (X ²Σᵤ⁺) channel contributions in He⁺(1s)–He(1s²) collisions, computed by the quantum-mechanical molecular-orbital close-coupling (QMOCC) method. The dataset contains 12 sheets corresponding to collision energies of 0.005, 0.05, 0.5, 5, 50, 500, 7.5, 62.5, 125, 375, 625 and 1250 eV/u. For each energy, the differential cross sections are tabulated as a function of the laboratory scattering angle from 0.0025° to 90° (corresponding to 0°–180° in the center-of-mass frame). Each sheet provides five columns: laboratory scattering angle, elastic scattering DCS, charge transfer DCS, gerade channel DCS, and ungerade channel DCS. potential energy curve; differential cross section; He⁺–He collision; elastic scattering; charge transfer Yu Wang EMBARGO https://creativecommons.org/licenses/by/4.0/ dataset http://www.doi.org/10.1088/1674-1056/ae64d6 Science Data Bank