Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices
(2015)
Journal Article
Mahjoubi, K., Benoit, D. M., Jaidane, N., Al-Mogren, M. M., & Hochlaf, M. (2015). Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices. Physical chemistry chemical physics : PCCP, 17(26), 17159-17168. https://doi.org/10.1039/c5cp01672j
Through benchmark studies, we explore the performance of PBE density functional theory, with and without Grimme's dispersion correction (DFT-D3), in predicting spectroscopic properties for molecules interacting with rare gas matrices. Here, a periodi... Read More about Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices.