Ab initio potential energy curves and spin-orbit couplings of $CO^{2+}$
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Ab initio potential energy curves (PECS) and spin-orbit matrix elements (SOMEs) of $CO^{2+}$. Computations performed with MOLPRO package (v. 2024.1) and the follwing theoretical methods: CASSCF/MRCI-ACV6Z for PECs and CASSCF/MRCI-AV5Z for SOMEs. Coordinate R defines the internuclear distance. Each state is identified by its spin-multiplicity and its symmetry in the $C_{\infty v}$ point group.
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Zenodo创建时间：
2026-01-14
