Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory.

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. F

SUBMITTER: Ye HZ 

PROVIDER: S-EPMC11539119 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature