ArticleJournal of the American Chemical Society2022
The Chromium Dimer: Closing a Chapter of Quantum Chemistry.
Article in Journal of the American Chemical Society, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
- Improving coupled cluster theory for strongly correlated molecules with Kohn-Sham density encoding.Nature communications · 2026Article
- Selected Configuration Interaction Using Time-Evolved Population Statistics.Journal of chemical theory and computation · 2026Article
- Uncertainty Quantification forChemical reviews · 2026Review
- Electron localization in noncompact covalent bonds captured by the rProceedings of the National Academy of Sciences of the United States of America · 2026Article
- Leveraging Chelating Amido Ligands to Support Metal-Metal Bonding in Dinuclear Cr(II) Complexes.Inorganic chemistry · 2026Article
- Cr(I)-Cr(I) Terphenyl Bridged Complexes: A Broken-Symmetry DFT and Multideterminant CASSCF/NEVPT2 Handshake.ACS omega · 2025Article
- Approximation to Second Order N-Electron Valence State Perturbation Theory: Limiting the Wave Function within Singles.Journal of chemical theory and computation · 2025Article
- Benchmarking Vibrational Spectra: 5000 Accurate Eigenstates of Acetonitrile Using Tree Tensor Network States.The journal of physical chemistry letters · 2025Article
- Universal Framework for Multiconfigurational DFT.Journal of chemical theory and computation · 2025Article
- Interpolating numerically exact many-body wave functions for accelerated molecular dynamics.Nature communications · 2025Article
- A cross-entropy corrected hybrid multiconfiguration pair-density functional theory for complex molecular systems.Nature communications · 2025Article
- Simulating Real-Time Molecular Electron Dynamics Efficiently Using the Time-Dependent Density Matrix Renormalization Group.Journal of chemical theory and computation · 2024Article
- Boron-doped scandium clusters B@ScRSC advances · 2024Article
- Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples.Journal of chemical theory and computation · 2024Article
- Self-Adapting Short-Range Correlation Functional for Complete Active Space-Based Approximations.The journal of physical chemistry. A · 2024Article
- Reference Energies for Valence Ionizations and Satellite Transitions.Journal of chemical theory and computation · 2024Article
- Multiconfigurational Character of Repulsive AJournal of the American Chemical Society · 2024Article
- State-Specific Coupled-Cluster Methods for Excited States.Journal of chemical theory and computation · 2024Article
- Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics.Nature reviews. Chemistry · 2024Review
- Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale.Journal of chemical theory and computation · 2024Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so far elusive. Here, we present a new ab initio simulation of the potential energy curve and vibrational spectrum that significantly improves on all earlier estimates. Our data support a shift in earlier experimental assignments of a cluster of vibrational frequencies by one quantum number. The new vibrational assignment yields an experimentally derived potential energy curve in quantitative agreement with theory across all bond lengths and across all measured frequencies. By solving this long-standing problem, our results raise the possibility of quantitative quantum chemical modeling of transition metal clusters with spectroscopic accuracy.
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