Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices1. Issue 26 (14th July 2015)

• Record Type: Journal Article
• Authors: Mahjoubi, K.; Benoit, D. M.; Jaidane, N.-E.; Al-Mogren, M. Mogren; Hochlaf, M.
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 26(2015)
• Page Start: 17159
• Page End: 17168
• Publication Date: 2015-07-14
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp01672j
• Languages: English
• ISSNs: 1463-9076

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj1c6nq6v5" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />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.</p> </abstract>