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Simple density functional theory of the electronegativity and other related properties of atoms and ions

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Electronegativity

Part of the book series: Structure and Bonding ((STRUCTURE,volume 66))

Abstract

Density functional theory (DFT) provides a convenient framework for quantitative computations of the electronegativity ξ of atoms and ions ξ is just the negative of the chemical potential μ of DFT. In this paper we study ξ using simple versions of the DFT within the original spirit of DFT, that is, working with the electron density σ(ŕ) as the fundamental ingredient. We show that density gradient terms must be taken into account to obtain results of qualitative or semiquantitative value. Apart from the study of the electronegativity of atoms and ions corresponding to several groups of the Periodic Table, the virtues of using DFT are illustrated by a number of selected applications: a) The electronegativity of exotic atoms containing unsaturated quarks attached to the nucleus. b) The consequences of electronegativity equalization for charge transfer in molecule formation. The relations between electronegativity, the electrostatic potential in the atom and bond distances are also explored following ideas originally put forward by Politzer. c) Finally, and due to its importance in catalytic processes, we make a start on the study of the electronegativity of small metallic particles.

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References

  1. Pauling, L.: The Nature of the Chemical Bond. Cornell University Press. Ithaca 1960

    Google Scholar 

  2. Iczkowski, R. P., Margrave, J. L.: J. Amer. Chem. Soc. 83, 3547 (1961)

    Article  Google Scholar 

  3. Giftopoulos, E. P., Hatsopoulos, G. N.: Proc. Natl. Acad. Sci. USA 60, 786 (1986)

    Google Scholar 

  4. Katriel, J., Parr, R. G., Nyden, M. R.: J. Chem. Phys. 74, 2397 (1981)

    Article  Google Scholar 

  5. Perdew, J. P., Parr, R. G., Levy, M., Balduz, J. L.: Phys. Rev. Lett. 49, 1691 (1982)

    Article  Google Scholar 

  6. Hinze, J., Whitehead, M. A., Jaffe, M. A.: J. Amer. Chem. Soc. 85, 148 (1962)

    Article  Google Scholar 

  7. Ray, N. K., Samuels, L., Parr, R. G.: J. Chem. Phys. 70, 3680 (1979)

    Article  Google Scholar 

  8. Mulliken, R. S.: 1 2, 782 (1934)

    Article  Google Scholar 

  9. Komorowski, L.: Chem. Phys. Lett. 103, 201 (1983)

    Article  Google Scholar 

  10. Hohenberg, P., Kohn, W.: Phys. Rev. 136, B864 (1964)

    Article  Google Scholar 

  11. Parr, R. G., Donelly, R. A., Levy, M., Palke, W. E.: J. Chem. Phys. 68, 3801 (1978)

    Article  Google Scholar 

  12. Sanderson, R. T.: Science 114, 670 (1951)

    Google Scholar 

  13. Sanderson, R. T.: Chemical Bonds and Bond Energy. Academic. New York (1971)

    Google Scholar 

  14. Thomas, L. H.: Proc. Cambridge Phil. Soc. 23, 542 (1927)

    Google Scholar 

  15. Fermi, E.: Z. Phys. 48, 73 (1928)

    Article  Google Scholar 

  16. March, N. H.: Self-consistent Fields in Atoms. Pergamon. Oxford 1975.

    Google Scholar 

  17. Gombás, P.: Handbuch der Physik, Vol. 36 (Ed. Flüge, S.). Sprínger Verlag. Berlin (1956) p. 109

    Google Scholar 

  18. Teller, E.: Rev. Mod. Phys. 34, 627 (1962)

    Article  Google Scholar 

  19. Balazs, N. L.: Phys. Rev. 156, 42 (1967)

    Article  Google Scholar 

  20. Alonso, J. A., Girifalco, L. A.: J. Chem. Phys. 73, 1313 (1980)

    Article  Google Scholar 

  21. Balbás, L. C., Alonso, J. A., Irriguez, M. P.: Z. Physik A302, 307 (1981)

    Google Scholar 

  22. Balbás, L. C., Las Heras, E., Alonso, J. A.: 1 A305, 31 (1982)

    Google Scholar 

  23. Balbás, L. C., Alonso, J. A., Las Heras, E.: Molec. Phys. 48, 981 (1983)

    Google Scholar 

  24. Balbás, L. C., Alonso, J. A., Del Rio, L. M.: Z. Physik A312, 95 (1983)

    Google Scholar 

  25. Balbás, L. C., Alonso, J. A., Del Rio, L. M.: Phys. Lett. 101A, 20 (1984)

    Google Scholar 

  26. Balbás, L. C., Vega, L. A., Alonso, J. A.: Z. Phys. A319, 275 (1984)

    Google Scholar 

  27. Bader, R. F. W., Preston, H. J. T.: Irrt. J. Quantum Chem. 3, 327 (1969)

    Article  Google Scholar 

  28. Tal, Y., Bader, R. F. W.: Irrt. J. Quantum Chem. S12, 153 (1978)

    Google Scholar 

  29. Alonso, J. A., Girifalco, L. A.: Phys. Rev. B17, 3735 (1978)

    Google Scholar 

  30. Gázquez, J. L., Luderaa, E. V.: Chem. Phys. Lett. 83, 145 (1981)

    Article  Google Scholar 

  31. Gázquez, J. L., Robles, J.: J. Chem. Phys. 76, 1467 (1982)

    Article  Google Scholar 

  32. Gäzquez, J. L.: Density Functional Theory (Ed. Keller, J., Gäzquez, J. L.) Lecture Notes in Physics, Vol. 187, Springer Verlag. Berlin (1983) p. 229

    Google Scholar 

  33. Luderaa, E. V.: J. Chem. Phys. 76, 3157 (1982)

    Article  Google Scholar 

  34. Luderaa, E. V.: Irrt. J. Quantum Chem. 23, 127 (1983)

    Article  Google Scholar 

  35. Weizsäcker, C. W.: Z. Physik 96, 431 (1935)

    Article  Google Scholar 

  36. Sears, S. B., Parr, R. G., Dinur, U.: Israel J. Chem. 19, 165 (1980)

    Google Scholar 

  37. Acharya, P. K., Bartolotti, L. J., Sears, S. B., Parr, R. G.: Proc. Natl. Acad. Sci. USA 77, 6978 (1980)

    Google Scholar 

  38. Dawson, K. A., March, N. H.: Phys. Lett. 106A, 158 (1984)

    Google Scholar 

  39. Bartolotti, L. J., Acharya, P. K.: J. Chem. Phys. 77, 4576 (1982)

    Article  Google Scholar 

  40. Zorita, M. L., Alonso, J. A., Balbás, L. C.: Int. J. Quantum Chem. 27, 393 (1985)

    Article  Google Scholar 

  41. Deb, B. M., Ghosh, S. K.: 1 23, 1 (1983)

    Article  Google Scholar 

  42. Wigner, E. P.: Phys. Rev. 40, 1002 (1934)

    Article  Google Scholar 

  43. Ashcroft, N. W.: Phys. Lett. 23, 48 (1966)

    Article  Google Scholar 

  44. Tomishima, Y., Yonei, K.: J. Phys. Soc. Japan 21, 142 (1966)

    Article  Google Scholar 

  45. Gross, E. K. U., Dreizler, R.: Phys. Rev. A20, 1798 (1979)

    Google Scholar 

  46. Handy, N. C., Marron, M. T., Silverstone, H. J.: 1 180, 45 (1969)

    Article  Google Scholar 

  47. Morrel, M. M., Parr, R. G., Levy, M.: J. Chem. Phys. 62, 549 (1975)

    Article  Google Scholar 

  48. Hoffman-Ostenhof, M., Hoffman-Ostenhof, T.: Phys. Rev. A16, 1782 (1977)

    Google Scholar 

  49. Tal, Y.: 1 A18, 1781 (1978)

    Google Scholar 

  50. Handbook of Chemistry and Physics, 58th ed. C. R. C. Press. Boca Raton 1977

    Google Scholar 

  51. Parr, R. G., Pearson, R. G.: J. Amer. Chem. Soc. 105, 7512 (1983)

    Article  Google Scholar 

  52. Pearson, R. G.: 1 85, 3533 (1963)

    Article  Google Scholar 

  53. Pearson, R. G.: Science 151, 171 (1966)

    Google Scholar 

  54. Lackner, K. S., Zweig, G.: Phys. Rev. D28, 1671 (1983)

    Google Scholar 

  55. Robles, J., Bartolotti, L. J.: J. Amer. Chem. Soc. 106, 3723 (1984)

    Article  Google Scholar 

  56. Kohn, W., Sham, L. J.: Phys. Rev. 140, A1133 (1965)

    Article  Google Scholar 

  57. Gunnarsson, O., Jonson, M., Lundqvist, B. I.: 1 B20, 3136 (1979)

    Google Scholar 

  58. Bartolotti, L. J., Gadre, S. R., Parr, R. G.: J. Amer. Chem. Soc. 102, 2945 (1980)

    Article  Google Scholar 

  59. Slater, J. C.: The Self Consistent Field for Molecules and Solids. McGraw-Hill, New York 1974

    Google Scholar 

  60. March, N. H.: Phys. Lett. 82A, 73 (1981)

    Google Scholar 

  61. March, N. H., Parr, R. G.: Proc. Natl. Acad. Sci. USA 77, 6285 (1980)

    Google Scholar 

  62. Foldy, L. L.: Phys. Rev. 83, 397 (1951)

    Article  Google Scholar 

  63. March, N. H.: Theoretical Chemistry, Vol. 4. Specialist Periodical Reports. Royal Society of Chemistry (1981) p. 92

    Google Scholar 

  64. Fraga, S.: Theoret. Chim. Acta 2, 406 (1964)

    Article  Google Scholar 

  65. Politzer, P., Parr, R. G.: J. Chem. Phys. 61, 4258 (1974)

    Article  Google Scholar 

  66. Alonso, J. A., González, D. J., Balbás, L. C.: Int. J. Quantum Chem. 22, 989 (1982)

    Article  Google Scholar 

  67. Balbás, L. C., Zorita, M. L., Alonso, J. A.: 1 26, 145 (1984)

    Article  Google Scholar 

  68. Alonso, J. A., March, N. H.: J. Chem. Phys. 78, 1382 (1983)

    Article  Google Scholar 

  69. Clementi, E., Roetti, C.: At. Data Nucl. Data Tables 14, 177 (1974)

    Google Scholar 

  70. La Rue, G. L., Fairbank, W. M., Hebard, W. M.: Phys. Rev. Lett. 38, 1101 (1977)

    Article  Google Scholar 

  71. La Rue, G. S., Fairbank, W. M., Phillips, J. D.: 1 42, 142 (1979)

    Article  Google Scholar 

  72. La Rue, G. S., Phillips, J. D., Fairbank W. M.: 1 46, 967 (1981)

    Article  Google Scholar 

  73. Hodges, C. L., Abrams, P., Baden, A. R., Bland, R. W., Joyce, D. C., Royer J. P., Walter, F. W., Wilson, E. G., Wong, P. G., Young, K. C.: 0 47, 1651 (1981)

    Article  Google Scholar 

  74. Fairbank, W. M., Franklin, A.: Am. J. Phys. 50, 394 (1982)

    Article  Google Scholar 

  75. Lackner, K. S., Zweig, G.: Lett. Nuovo Cimento 33, 65 (1982)

    Google Scholar 

  76. Rank, D. M.: Phys. Rev. 176, 1635 (1968)

    Article  Google Scholar 

  77. Mitsuhasi, Y., Goto, E., Kuroda, R.: J. Phys. Soc. Japan 40, 613 (1976)

    Article  Google Scholar 

  78. Jones, L. W.: Rev. Mod. Phys. 49, 717 (1977)

    Article  Google Scholar 

  79. Gallinaro, G., Marinelli, M., Morpurgo, G.: Phys. Rev. Lett. 38, 1255 (1977)

    Article  Google Scholar 

  80. Marinelli, M., Morpurgo, G.: Phys. Lett. C (Phys. Rep.) 85, 162 (1982)

    Google Scholar 

  81. Hinze, J.: Physical Chemistry, Vol. 5 (Ed. Eyring, H., Henderson, D., Jost, W.) Academic, New York (1970) p. 173

    Google Scholar 

  82. Politzer, P., Weinstein, H.: J. Chem. Phys. 71, 4218 (1979)

    Article  Google Scholar 

  83. Alonso, J. A., March, N. H.: Chem. Phys. 76, 121 (1983)

    Article  Google Scholar 

  84. Handbook of Chemistry and Physics, 52nd ed. The Chemical Rubber Company. Cleveland 1971–1972

    Google Scholar 

  85. Nethercot, A. H.: Chem. Phys. Lett. 39, 346 (1978)

    Article  Google Scholar 

  86. Tables of interatomic distances and configurations in molecules and ions (Ed. Mitchell, A. D., Cross, L. C.) Special Publication No 11. The Chemical Society. London 1958

    Google Scholar 

  87. Mucci, J. F., March, N. H.: J. Chem. Phys. 75, 5789 (1981)

    Article  Google Scholar 

  88. Alonso, J. A., Balbás, L. C., March, N. H.: Molec. Phys. 50, 789 (1983)

    Google Scholar 

  89. Thomer, G.: Phys. Z. 38, 48 (1937)

    Google Scholar 

  90. Banyard, K. E., March, N. H.: Acta Crystallogr. 9, 385 (1956)

    Article  Google Scholar 

  91. Banyard, K. E., March, N. H.: J. Chem. Phys. 26, 1416 (1957)

    Article  Google Scholar 

  92. March, N. H.: Localization and Delocalization in Quantum Chemistry, Vol. I (Ed. Chalvet, O.) Reidel, Dordrecht (1975) p. 115

    Google Scholar 

  93. Alonso, J. A., March, N. H.: J. Chem. Phys. 79, 1903 (1983)

    Article  Google Scholar 

  94. Bader, R. F. W., Nguyen-Dang, T. T.: Adv. Quantum Chem. 14, 63 (1981)

    Google Scholar 

  95. Bader, R. F. W., Nguyen-Dang, T. T., Tal, Y.: Rep. Progr. Phys. 44, 893 (1981)

    Article  Google Scholar 

  96. McDonald, T. R. R.: Acta Crystallogr. 13, 113 (1960)

    Article  Google Scholar 

  97. Banyard, K. E., March, N. H.: 0 14, 357 (1961)

    Article  Google Scholar 

  98. Bernal, M. J. M., Massey, H. S. W.: Month. Not. Roy. Astr. Soc. 114, 172 (1954)

    Google Scholar 

  99. Politzer, P., Parr, R. G., Murphy, D. R.: J. Chem. Phys. 79, 3859 (1983)

    Article  Google Scholar 

  100. Huheey, J. E.: Inorganic Chemistry. Harper and Row, New York 1972

    Google Scholar 

  101. Sanderson, R. T.: J. Amer. Chem. Soc. 105, 2259 (1983)

    Article  Google Scholar 

  102. Alonso, J. A., Irriguez, M. P.: Physica 103B, 333 (1981)

    Google Scholar 

  103. Gordy, W.: Phys. Rev. 69, 604 (1946)

    Article  Google Scholar 

  104. Perenboom, J. A. A. J., Wyder, P., Meier, F.: Phys. Lett. C (Phys. Rep.) 78, 173 (1981)

    Google Scholar 

  105. Proc. 2nd Internat. Meeting on the Small Particles and Inorganic Clusters (Ed. Borel, J. P., Buttet, J.) Surf. Sci. 106, 1–608 (1981)

    Google Scholar 

  106. Iñiguez, M. P., Baladrónn, C., Alonso, J. A.: 0 127, 367 (1983)

    Article  Google Scholar 

  107. Baladrón, C., Iñiguez, M. P., Alonso, J. A.: Solid. St. Commun. 50, 549 (1984)

    Article  Google Scholar 

  108. Baladrón, C., Iñiguez, M. P., Alonso, J. A.: Z. Physik B 59, 187 (1985)

    Article  Google Scholar 

  109. Saito, Y., Yamauchi, K., Mihama, K., Noda, T.: Japan. J. Appl. Phys. 21, L396 (1982)

    Article  Google Scholar 

  110. Michaelson, H. B.: IBM J. Res. Develop. 22, 72 (1978)

    Google Scholar 

  111. Alonso, J. A., Girifalco, L. A.: Phys. Rev. B19, 3889 (1979)

    Google Scholar 

  112. Alonso, J. A., González, D. J., Iñiguez, M. P.: Solid St. Commun. 31, 9 (1979)

    Article  Google Scholar 

  113. Iñiguez, M. P., Alonso, J. A., González D. J., Zorita, M. L.: J. Phys. F: Metal Phys. 12, 1907 (1982)

    Article  Google Scholar 

  114. González D. J., Alonso, J. A.: J. de Physique 44, 229 (1983)

    Google Scholar 

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  1. Departamento de Física Teórica, Universidad de Valladolid, Valladolid, Spain

    J. A. Alonso & L. C. Balbás

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  1. J. A. Alonso
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  2. L. C. Balbás
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Kali Das Sen C. K. Jørgensen

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© 1987 Springer-Verlag

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Alonso, J.A., Balbás, L.C. (1987). Simple density functional theory of the electronegativity and other related properties of atoms and ions. In: Sen, K.D., Jørgensen, C.K. (eds) Electronegativity. Structure and Bonding, vol 66. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0029836

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  • DOI: https://doi.org/10.1007/BFb0029836

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