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dc.contributor.author
Kumari, Dimple
dc.contributor.author
Saloni, Saloni
dc.contributor.author
Labarca, Martín Gabriel
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dc.contributor.author
Chakraborty, Tanmoy
dc.date.available
2023-12-07T19:48:13Z
dc.date.issued
2023-07
dc.identifier.citation
Kumari, Dimple; Saloni, Saloni; Labarca, Martín Gabriel; Chakraborty, Tanmoy; Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor; Springer; Journal of Mathematical Chemistry; 61; 9; 7-2023; 1924-1935
dc.identifier.issn
0259-9791
dc.identifier.uri
http://hdl.handle.net/11336/219708
dc.description.abstract
Chemistry plays a vital role in the improvement of the narrative properties of atoms and molecules. Many attempts have been made in this field and a few quantities like electronegativity, electron affinity, electrophilicity, polarizability, ionization potential, etc. have been introduced. Electronegativity is an important chemical construct that plays an essential role to clarify several chemical, biochemical, and physicochemical interactions. We have thoroughly studied the different periodic descriptors which are involved to define various electronegativity scales based on either theoretical concepts or experimental findings. The Floating Spherical Gaussian Orbital Approach (FSGO), being one of the the most studied ab initio methods, has been utilized in this study to develop a scale of electronegativity in terms of compressibility factor. We have proposed a model to compute atomic electronegativity values of 51 elements of the periodic table. The computed electronegativity scale observes the periodic trend and justifies many chemical phenomena. Molecular electronegativity values have also been computed using the computed atomic electronegativity data and utilized to verify the Electronegativity Equalization Principle.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
COMPRESSIBILITY INDEX
dc.subject
ELECTRONEGATIVITY
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ELECTRONEGATIVITY EQUALIZATION PRINCIPLE
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FSGO
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INTERNUCLEAR BOND DISTANCE
dc.subject.classification
Química Inorgánica y Nuclear
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Application of floating spherical Gaussian orbital approach in redefining the atomic periodic descriptor
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-12-06T15:00:52Z
dc.journal.volume
61
dc.journal.number
9
dc.journal.pagination
1924-1935
dc.journal.pais
Alemania
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dc.journal.ciudad
Berlin
dc.description.fil
Fil: Kumari, Dimple. Sharda University; India
dc.description.fil
Fil: Saloni, Saloni. Sharda University; India
dc.description.fil
Fil: Labarca, Martín Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Filosofía y Letras. Instituto de Filosofía "Dr. Alejandro Korn"; Argentina
dc.description.fil
Fil: Chakraborty, Tanmoy. Sharda University; India
dc.journal.title
Journal of Mathematical Chemistry
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s10910-023-01494-4
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s10910-023-01494-4
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