Abstract
A procedure for calculating effective charges on atoms in an arbitrary polyatomic system has been developed on the basis of the one-electron DV cluster method. Effective charges are calculated as three-dimensional integrals of electron density over the space around atomic nuclei in the object under investigation. An original procedure is suggested to assign the charge density to a particular center at every point of space.
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References
E. J. Baerends, D. E. Ellis, and P. Ros,Chem. Phys.,2, 41–51 (1973).
M. R. Press and D. E. Ellis,Phys. Rev. B,35, No. 9, 4438–4454 (1987).
O. Gunnarsson and B. I. Lundqvist,ibid.,13, No. 10, 4274–4298 (1976).
J. Perdew and A. Zunger,ibid.,23, 5048–5079 (1981).
A. L. Ivanovskii, V. P. Zhukov, and V. A. Gubanov,Electronic Structure of High-Melting Transition Metal Carbides and Nitrides [in Russian], Nauka, Moscow (1990).
A. Ya. Kupryazhkin, M. V. Ryzhkov, and A. G. Dudorov,Zh. Fiz. Khim.,71, No. 7, 1253–1258 (1997).
A. Dunand, H. D. Hack, and K. Yvon,Phys. Rev. B,31, 2299–2315 (1985).
Saba M. Mattar,J. Chem. Phys.,97, No. 13, 3171–3180 (1993).
G. P. Shveikin, V. A. Gubanov, and E. Z. Kurmaev,Mat. Res. Bull.,13, No. 3, 1433–1439 (1978).
A. L. Ivanovskii, D. L. Novikov, B. V. Mitrofanov, et al.,Zh. Neorg. Khim.,31, No. 1, 48–53 (1986).
V. V. Nemoshkalenko, V. G. Aleshin, Yu. N. Kucherenko, et al.,Dokl. Akad. Nauk SSSR,252, No. 3, 602–606 (1980).
J. E. Lowther,J. Less Common Met.,99, No. 2, 291–298 (1984).
G. V. Samsonov, Yu. M. Goryachev, L. N. Okhremchuk, et al.,Izv. Vyssh. Uchebn. Zaved., Fiz.,1, 42–50 (1977).
V. A. Gubanov, A. L. Ivanovsky, G. P. Shveikin, and D. E. Ellis,J. Phys. Chem. Sol.,45, No. 7, 719–730 (1984).
V. A. Pai, A. P. Sathe, and V. R. Marathe,J. Phys.: Condens. Matter,2, No. 47, 9363–9371 (1990).
P. Blacha, J. Redinger, and K. Schwarz,Phys. Rev. B,31, No. 4, 2316–2325 (1985).
J. Redinger, R. Eibler, P. Herzig, et al,J. Phys. Chem. Sol.,46, No. 3, 383–398 (1985).
P. Herzig, J. Redinger, R. Eibler, and A. Neckel,J. Solid State Chem.,70, No. 2, 281–294 (1987).
V. P. Zhukov, V. A. Gubanov, O. Jepsen, et al,Phil. Mag.,58B, No. 2, 139–152 (1988).
J. Haglund, G. Grimvall, T. Jarlborg, and A. F. Guillermet,Phys. Rev. B,43, No. 18, 14400–14408 (1991).
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Translated fromZhurnal Struktumoi Khimii, vol. 39, no. 6, pp. 1134–1140, November–December, 1998.
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Ryzhkov, M.V. New Method for calculating effective charges on atoms in molecules, clusters, and solids. J Struct Chem 39, 933–937 (1998). https://doi.org/10.1007/BF02903608
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DOI: https://doi.org/10.1007/BF02903608