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DFT study of molecular properties , potential energy surface and Stability of the dioxide of the group 12 M(O2): M=Zn, Cd and Hg


 
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1. Title Title of document DFT study of molecular properties , potential energy surface and Stability of the dioxide of the group 12 M(O2): M=Zn, Cd and Hg
 
2. Creator Author's name, affiliation, country Nabil Ezarfi; Laboratoire d'Ingénierie, de Modélisation et d'Analyse des Systémes (LIMAS) Faculté des Sciences Dhar El Mahraz (FSDM), Université Sidi Mohamed Ben Abdallah (USMBA), B.P. 1796, Fès-Atlas, Fès-Maroc; Morocco
 
2. Creator Author's name, affiliation, country Adil Touimi Benjelloun; Laboratoire d'Ingénierie, de Modélisation et d'Analyse des Systémes (LIMAS) Faculté des Sciences Dhar El Mahraz (FSDM), Université Sidi Mohamed Ben Abdallah (USMBA), B.P. 1796, Fès-Atlas, Fès-Maroc; Morocco
 
2. Creator Author's name, affiliation, country mohammed benzakour; Laboratoire d'Ingénierie, de Modélisation et d'Analyse des Systémes (LIMAS) Faculté des Sciences Dhar El Mahraz (FSDM), Université Sidi Mohamed Ben Abdallah (USMBA), B.P. 1796, Fès-Atlas, Fès-Maroc; Morocco
 
2. Creator Author's name, affiliation, country mohammed mcharfi; Laboratoire d'Ingénierie, de Modélisation et d'Analyse des Systémes (LIMAS) Faculté des Sciences Dhar El Mahraz (FSDM), Université Sidi Mohamed Ben Abdallah (USMBA), B.P. 1796, Fès-Atlas, Fès-Maroc; Morocco
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) DFT - potential energy surface PES - relativist basis - group 12 dioxide - structure - stability
 
4. Description Abstract

Two potential energy surfaces PESs in the lowest energy multiplicities triplet 3A'' and singlet 1A' for the dioxide of heavy metals of the group 12 Zn(O2), Cd(O2) and Hg(O2) have been studied through DFT methods with the B3LYP functional. The core electrons of Zn (30 electrons), Cd (48 electrons) and Hg (60 electrons) are represented by pseudopotential ECP and the valences electrons are explicitly treated with the quasi-relativistic basis MWB and the full relativist basis AVTZ-PP. Both linear C∞v and D∞h or bent Cs and cyclic C2v structures of M(O2)have been considered in this work. The different pathways of dissociation and formation of M(O2) and their dissociative limits M+O2 and MO+O have been examined to discuss the stability of these molecules. Structural, spectroscopic and thermodynamic properties of stationary points are presented and compared with previous theoretical and experimental studies.
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s) We are grateful to the “Association Marocaine des Chimistes Theoriciens” (AMCT) for its pertinent help in this project.
 
7. Date (YYYY-MM-DD) 13-04-2022
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/21628
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v9i3.21628
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 10, No 2 (2022)
 
12. Language English=en en
 
13. Relation Supp. Files
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c) 2021 Moroccan Journal of Chemistry