Covalent bond indices and ionicities from similarity measures

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This work proposes the use of the mathematical concepts of similarity and distance in metric spaces to relate the covalency and ionicity indices of chemical bondings. Numerical results arising from the Bray-Curtis and divergence measures are reported and discussed in selected molecules. The procedur...

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Detalles Bibliográficos
Autores principales: Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
Formato: JOUR
Materias:
Covalent bonds
Molecular dynamics
Numerical analysis
Bray-Curtis
Covalency
Ionicity
Metric spaces
Ionic strength
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v442_n1-3_p157_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:This work proposes the use of the mathematical concepts of similarity and distance in metric spaces to relate the covalency and ionicity indices of chemical bondings. Numerical results arising from the Bray-Curtis and divergence measures are reported and discussed in selected molecules. The procedure opens new possibilities to define and to relate complementary quantities. © 2007.

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