Multireference Perturbation Theory Assessment of Electronic structure, and Reactivity for Iron-Doped Gold Clusters
DOI:
https://doi.org/10.36329/jkcm/2023/v3.i1.12067Keywords:
CASSCF, Binding energy, HOMO-LUMO gapAbstract
Doping a gold cluster with a transition metal atom allows the structural diversity of gold clusters to be combined with the distinctive features of high-spin systems. SMMs (single molecule magnets) are a special type of open-shell system with unique features. [1], by the complete active space self-consistent field methods We provided a map for HOMO-LUMO energy gaps to insight throw different complete active space CAS (e, o) compositions and different number of gold atoms structuring the studied clusters, along with binding energies correlation relationship with the studied cluster size.
Downloads
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2023 Journal of Kufa for Chemical Sciences
This work is licensed under a Creative Commons Attribution 4.0 International License.
Open-access Statement
The journal « Journal Of Kufa For Chemical Sciences» provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge. Full-text access to scientific articles of the journal is presented on the official website in the Archives section.
This is in accordance with the BOAI definition of open access. The licensing policy is compatible with the overwhelming majority of open access and archiving policies.
The journal «Journal Of Kufa For Chemical Sciences» is an open access journal, which means all its content is freely available without charge to the user or his/her institution. Users are allowed to read, download, copy, distribute, print, search, or link to the full texts of the articles, or use them for any other lawful purpose, without asking prior permission from the publisher or the author as long as they cite the source.The journal is licensed by Creative Commons Attribution International( CC Attribution 4.0) .