Ab initio potential energy curves and spin-orbit couplings of $CO^{2+}$

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Xavier Huet, Antoine Aerts, Nathalie Vaeck, Matthieu Génévriez, Xavier Urbain
DOI: 10.5281/zenodo.17406994
Cited by: 0

Abstract

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.

Fields of Study & Subjects

Advanced Chemical Physics Studies Atomic and Molecular Physics Molecular Spectroscopy and Structure

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
14 January 2026
Document type
Dataset