In this work I calculated the optimization geometry of AgxSiy clusters with PBE/LANL2DZ level of theorie and I plot the molecular orbitals and SCF density. For the proprieties of clusters I claculated the electronegativity for employed the results in the chemical reaction. The HOMO and LUMO for neutral clusters are very different that anion and cation and not all atoms are greater density of electron. The SCF density in the structure of cluster are sferical density. The 8.36 and 7.26 eV are the mayor values obtained for the electronegativity.
| Published in |
International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 3-1)
This article belongs to the Special Issue Electronic Proprieties in Computational Chemistry |
| DOI | 10.11648/j.ijctc.s.2015030301.11 |
| Page(s) | 1-18 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2024. Published by Science Publishing Group |
AgxSiy Clusters, Electronic Proprieties, HOMO and LUMO, Electronegativity
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APA Style
Mariana Virginia Popa. (2015). The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density. International Journal of Computational and Theoretical Chemistry, 3(3-1), 1-18. https://doi.org/10.11648/j.ijctc.s.2015030301.11
ACS Style
Mariana Virginia Popa. The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density. Int. J. Comput. Theor. Chem. 2015, 3(3-1), 1-18. doi: 10.11648/j.ijctc.s.2015030301.11
AMA Style
Mariana Virginia Popa. The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density. Int J Comput Theor Chem. 2015;3(3-1):1-18. doi: 10.11648/j.ijctc.s.2015030301.11
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Download@article{10.11648/j.ijctc.s.2015030301.11,
author = {Mariana Virginia Popa},
title = {The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density},
journal = {International Journal of Computational and Theoretical Chemistry},
volume = {3},
number = {3-1},
pages = {1-18},
doi = {10.11648/j.ijctc.s.2015030301.11},
url = {https://doi.org/10.11648/j.ijctc.s.2015030301.11},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.s.2015030301.11},
abstract = {In this work I calculated the optimization geometry of AgxSiy clusters with PBE/LANL2DZ level of theorie and I plot the molecular orbitals and SCF density. For the proprieties of clusters I claculated the electronegativity for employed the results in the chemical reaction. The HOMO and LUMO for neutral clusters are very different that anion and cation and not all atoms are greater density of electron. The SCF density in the structure of cluster are sferical density. The 8.36 and 7.26 eV are the mayor values obtained for the electronegativity.},
year = {2015}
}
TY - JOUR T1 - The AgxSiy(x=1-5, y=1-5) Clusters with Electronegativity, Molecular Orbitals and SCF Density AU - Mariana Virginia Popa Y1 - 2015/03/10 PY - 2015 N1 - https://doi.org/10.11648/j.ijctc.s.2015030301.11 DO - 10.11648/j.ijctc.s.2015030301.11 T2 - International Journal of Computational and Theoretical Chemistry JF - International Journal of Computational and Theoretical Chemistry JO - International Journal of Computational and Theoretical Chemistry SP - 1 EP - 18 PB - Science Publishing Group SN - 2376-7308 UR - https://doi.org/10.11648/j.ijctc.s.2015030301.11 AB - In this work I calculated the optimization geometry of AgxSiy clusters with PBE/LANL2DZ level of theorie and I plot the molecular orbitals and SCF density. For the proprieties of clusters I claculated the electronegativity for employed the results in the chemical reaction. The HOMO and LUMO for neutral clusters are very different that anion and cation and not all atoms are greater density of electron. The SCF density in the structure of cluster are sferical density. The 8.36 and 7.26 eV are the mayor values obtained for the electronegativity. VL - 3 IS - 3-1 ER -
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