Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory

This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Hong-Zhou Ye, Timothy C. Berkelbach 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... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Faraday Discuss. latest articles - March 7, 2024 Category: Chemistry Authors: Hong-Zhou Ye Source Type: research