CO Inversion on a NaCl(100) Surface: A Multireference Quantum Embedding Study.

ABSTRACT: We develop a multireference quantum embedding model to investigate a recent experimental observation of the isomerization of vibrationally excited CO molecules on a NaCl(100) surface [Science 2020, 367, 175-178]. To explore this mechanism, we built a reduced potential energy surface of CO interacting with NaCl(100) using a second-order multireference perturbation theory, modeling the adsorbate-surface interaction with our previously developed active space embedding theory (ASET). We considered an isolated CO molecule on NaCl(100) and a high-coverage CO monolayer (1/1), and for both we generated potential energy surfaces parametrized by the CO stretching, adsorption, and inversion coordinates. These surfaces are used to determine stationary points and adsorption energie

SUBMITTER: He N 

PROVIDER: S-EPMC9986868 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature