Abstract
Using a very simple trial function and unperturbed electron densities calculated by a new procedure, the frequency-dependent dipole polarizability α (ω) of Ne, Ar, Kr and Xe has been calculated in the range 0 ≤ ω ≤ 0.45 a.u., by a Karplus-Kolker-type variation-perturbation method. Results progressively worsen for larger systems so that, for Xe, α(0) is only 75% of the experimental value. Probable reasons for this are discussed.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Dalgarno, A.: Adv. Phys. 11, 281 (1962)
Langhoff, P. W., Chan, S. W.: Mol. Phys. 25, 345 (1973)
Miller, T. M., Bederson, B.: Adv. At. Mol. Phys. 13, 1 (1978).
Ghosh, S. K., Deb, B. M.: Dynamic polarizability of many-electron systems within a time-dependent density-functional theory, Chem. Phys. (to appear).
Karplus, M., Kolker, H. J.: J. Chem. Phys. 39, 1493, 2997 (1963)
Deb, B. M., Ghosh, S. K.: J. Chem. Phys. 77, 342 (1982)
Rajagopal, A. K.: Adv. Chem. Phys. 41, 59 (1980)
Deb, B. M., Ghosh, S. K.: J. Phys. B12, 3857 (1979)
Mahan, G. D.: Phys. Rev. A22, 1780 (1980); Sol. St. Ionics, 1, 29 (1980); J. Chem. Phys. 76, 493 (1982)
Stott, M. J., Zaremba, E.: Phys. Rev. A21, 12 (1980); ibid A22, 2293 (1980)
Zangwill, A., Soven, P.: Phys. Rev. A21, 1561 (1980)
Deb, B. M., Ghosh, S. K.: A new method for the direct calculation of electron density in many-electron systems. I. Application to closed-shell atoms, Proceedings of the Fourth International Congress in Quantum Chemistry, Int. J. Quant. Chem. (to appear).
Bamzai, A. S., Deb, B. M.: Rev. Mod. Phys. 53, 95, 593 (1981)
Deb, B. M.: ed., The force concept in chemistry, New York: Van Nostrand Reinhold Co., (1981)
Ghosh, S. K., Deb, B. M.: Densities, density functionals and electron fluids, Phys. Rep. (to appear)
Deb, B. M.: Some aspects of single-particle density in chemistry, in Local density approximations in quantum chemistry and solid state theory, eds. Dahl, J. P., Avery, J., Plenum Press, New York (to appear).
Becker, P. ed.: Electron and magnetization densities in molecules and crystals, New York: Plenum Press (1980)
Alonso, J. A., Girifalco, L. A.: Phys. Rev. B17, 3735 (1978)
Ghosh, S. K.: Some studies on density-functional theory and quantum fluid dynamics of molecular systems, Ph.D. dissertation, I.I.T., Bombay (1981)
Gilbert, T. L.: Phys. Rev. B12, 2111 (1975)
Kryachko, E. S.: Int. J. Quant. Chem. 18, p1029 (1980)
Levy, M., Perdew, J. P.: Int. J. Quant. Chem. 21, 511 (1982)
Clementi, E., Roetti, C.: At. Data Nucl. Data Tables, 14, 177 (1974)
Karplus, M.: J. Chem. Phys. 37, 2723 (1962)
Langhoff, P. W., Karplus, M., Hurst, R. P.: J. Chem. Phys. 44, 505 (1966)
Langhoff, P. W., Karplus, M.: J. Opt. Soc. Am. 59, 863 (1969)
Starkschall, G., Gordon, R.: J. Chem. Phys., 54, 663 (1971)
Stewart, R. F.: Mol. Phys. 30, 745 (1975)
Matsubara, C., Dutta, N. C., Ishibara, T., Das, T. P.: Phys. Rev. A1, 561 (1970)
Shevelko, V. P., Vinogradov, A. V.: Phys. Scrip. 19, 275 (1979)
Gombas, P.: Die Statistische Theorie des Atoms und ihre Anwendungen, Vienna: Springer Verlag, (1949)
Bruch, L. W., Lehnen, A. P.: J. Chem. Phys. 64, 2065 (1976)
Csavinsky, P.: J. Chem. Phys. 66, 2814 (1977); ibid. 67, 374 (1977)
Vinogradov, A. V., Pustovalov, V. V., Shevelko, V. P.: Sov. Phys. JETP 36, 252 (1973).
Witschel, W., Haars, J.: Z. Naturforsch. 30A, 876 (1975)
Tripathi, B. P., Laloraya, R. R., Srivastava, S. S.: Phys. Rev. A6, 850 (1972)
Teachout, R. R., Pack, R. T.: At. Data 3, 195 (1971)
Langhoff, P. W., Corcoran, C. T.: J. Chem. Phys. 61, 146 (1974)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Ghosh, S.K., Deb, B.M. A density-functional calculation of dynamic dipole polarizabilities of noble gas atoms. Theoret. Chim. Acta 62, 209–217 (1983). https://doi.org/10.1007/BF00548835
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00548835