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dc.contributor.author
Kumari, Varsha
dc.contributor.author
Singh, Tanupriya
dc.contributor.author
Devi, Saroj
dc.contributor.author
Tandon, Hiteshi
dc.contributor.author
Labarca, Martín Gabriel
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dc.contributor.author
Chakraborty, Tanmoy
dc.date.available
2022-04-19T15:24:58Z
dc.date.issued
2021-11-24
dc.identifier.citation
Kumari, Varsha; Singh, Tanupriya; Devi, Saroj; Tandon, Hiteshi; Labarca, Martín Gabriel; et al.; Atomic electronegativity based on hardness and floating spherical gaussian orbital approach; Springer; Journal of Mathematical Chemistry; 60; 24-11-2021; 360–372
dc.identifier.issn
0259-9791
dc.identifier.uri
http://hdl.handle.net/11336/155305
dc.description.abstract
Electronegativity (χ) is an important property of any chemical species as it helps to predict the pattern of physico-chemical interactions. In the present work, we have suitably studied this property and suggested a new model to compute atomic electronegativity based on atomic hardness using the Floating spherical Gaussian orbital model. Using this method, we have developed a new scale of electronegativity which provides atomic values for 54 elements. Our electronegativity data not only follows the periodic trend but is found to be well related to some electronegativity scales also. It also correlates well with other periodic properties. Our scale effectively establishes the electronegativity equalization principle. Invoking our computed electronegativity values, we have been able to calculate internuclear bond distances of some molecular species and our prediction is quite satisfactory in terms of its correlation with experimental counterparts.
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/2.5/ar/
dc.subject
ELECTRONEGATIVITY EQUALIZATION PRINCIPLE
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FSGO
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PERIODICITY
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HARDNESS
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REACTIVITY DESCRIPTOR
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
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-04-07T21:03:30Z
dc.identifier.eissn
1572-8897
dc.journal.volume
60
dc.journal.pagination
360–372
dc.journal.pais
Alemania
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dc.journal.ciudad
Berlin
dc.description.fil
Fil: Kumari, Varsha. Sharda University; India
dc.description.fil
Fil: Singh, Tanupriya. Sharda University; India
dc.description.fil
Fil: Devi, Saroj. Sharda University; India
dc.description.fil
Fil: Tandon, Hiteshi. Manipal University Jaipur; 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/10.1007/s10910-021-01306-7
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s10910-021-01306-7
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