ArticleFaraday discussions2024
Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory.
Article in Faraday discussions, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces.Journal of chemical theory and computation · 2026Article
- Surface Adsorption at the Thermodynamic Limit Using Periodic DLPNO-MP2 Theory: A Study of CO on MgO at Dilute and Dense Coverages.Journal of chemical theory and computation · 2026Article
- Machine-Learning Interatomic Potentials Achieving CCSD(T) Accuracy for Systems with Extended Covalent Networks and van der Waals Interactions.Journal of chemical theory and computation · 2026Article
- Free-energy perturbation in the exchange-correlation space accelerated by machine learning: application to silica polymorphs.npj computational materials · 2026Article
- Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.Journal of chemical theory and computation · 2025Article
- An accurate and efficient framework for modelling the surface chemistry of ionic materials.Nature chemistry · 2025Article
- Convergence and Properties of Intrinsic Bond Orbitals in Solids.Journal of chemical theory and computation · 2025Article
- Periodic Implementation of the Random Phase Approximation with Numerical Atomic Orbitals and Dual Reciprocal Space Grids.Journal of chemical theory and computation · 2025Article
- Adsorption of CO on α-AlChemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces.Chemical science · 2025Review
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2 authors.
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Abstract
The adsorption of CO on the surface of MgO has long been a model problem in surface chemistry. Here, we report periodic Gaussian-based calculations for this problem using second-order perturbation theory (MP2) and coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)], with the latter two performed using a recently developed extension of the local natural orbital approximation to problems with periodic boundary conditions. The low cost of periodic local correlation calculations allows us to calculate the full CCSD(T) binding curve of CO approaching the surface of MgO (and thus the adsorption energy) and the two-dimensional potential energy surface (PES) as a function of the distance from the surface and the CO stretching coordinate. From the PES, we obtain the fundamental vibrational frequency of CO on MgO, whose shift from the gas phase value is a common experimental probe of surface adsorption. We find that CCSD(T) correctly predicts a positive frequency shift upon adsorption of +14.7 cm
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