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The reduced density gradient in atoms

Authors

  • Jorge M. del Campo,

    Corresponding author
    1. Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México, D. F. 04510 México
    • Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México, D. F. 04510 México
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  • José L. Gázquez,

    Corresponding author
    1. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D. F. 09340, México
    • Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D. F. 09340, México
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  • Rodrigo J. Alvarez-Mendez,

    1. Departamento de Química, Cinvestav, Av. IPN 2508, Colonia San Pedro Zacatenco, México, D. F. 07360, México
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  • Alberto Vela

    Corresponding author
    1. Departamento de Química, Cinvestav, Av. IPN 2508, Colonia San Pedro Zacatenco, México, D. F. 07360, México
    • Departamento de Química, Cinvestav, Av. IPN 2508, Colonia San Pedro Zacatenco 07360, México, D. F. 07360, México
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Abstract

A study of the reduced density gradient s together with the density of s, g(s), for atoms across the periodic table (Li through Xe), following the work of Zupan et al. (Int. J. Quantum Chem. 1997, 61, 835), is presented. The results indicate that the reduced density gradient has maxima and minima related with the shell structure, and that these critical points are associated to the maxima in g(s). The behavior of the critical points in s, of the maxima in g(s) and of the average s calculated through g(s) across the rows and the columns of the periodic table is analyzed. © 2012 Wiley Periodicals, Inc.

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