The electronic structure of transition metal dihelide dications

Literature Information

Publication Date 2006-06-26
DOI 10.1039/B606467A
Impact Factor 3.676
Authors

David J. D. Wilson, Ellak I. von Nagy-Felsobuki


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Abstract

Multi-reference configuration interaction (MRCI) calculations have been employed to characterize the low-lying states of first-row transition metal dihelide dications, He2TM2+ (TM = Sc–Cu). The most important state-ordering principles were determined to be the occupation of the 4s orbital and orientation of the occupied 3d orbital. The ground states of all species are predicted to be of D∞h symmetry arising from a 3dn+1 electronic configuration. For excited states with singly occupied 4s or doubly occupied 3dσ orbitals, bending to C2v symmetry typically lowers the energy and shortens the He–TM bond length. Coupled cluster singles and doubles with a perturbative treatment of triple excitations (CCSD(T)) results for ground state spectroscopic properties are in agreement with the MRCI predicted trends.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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