Abstract
Ab initio calculations on the linear lithium chain, the linear lithium hydride chain and a beryllium hydride polymer have been performed using the crystal orbital method. The influence of an increase of the basis set, an increase in the number of neighbors and an increase of the density ofk-points in the Brillouin zone on the calculated equilibrium geometries and band structures has been studied systematically. A proper description of the unit cell and the interaction between neighboring cells turned out to be most important. Energy bands were found to be extremely sensitive to any variation in the basis set applied.
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del Re, G., Ladik, J., Biczo, G.: Phys. Rev.155, 997 (1967)
André, J. M., Gouverneur, L., Leroy, G.: Intern. J. Quantum. Chem.1, 451 (1967)
Harris, F. E., Kumar, L., Monkhorst, H. J.: Phys. Rev.B7, 2850 (1973)
Euwema, R. N., Wilhite, D. L., Surratt, G. T.: Phys. Rev.B7, 818 (1973)
Stoll, H., Preuß, H.: Intern. J. Quantum Chem.9, 775 (1975)
Kunz, A. B.: Phys. Rev.B7, 5369 (1973)
Schaefer III, H. F.: The electronic structure of atoms and molecules. New York: Addison-Wesley 1972
Ahlrichs, R., Lischka, H., Zurawski, B., Kutzelnigg, W.: J. Chem. Phys.63, 4685 (1975)
Karpfen, A., Schuster, P.: Chem. Phys. Letters44, 459 (1976)
André, J. M., Leroy, G.: Chem. Phys. Letters5, 71 (1970)
André, J. M., Leroy, G.: Ann. Soc. Sci. Bruxelles Ser. 184, 133 (1970)
Kertesz, M., Koller, J., Azman, A.: J. Chem. Phys.67, 1180 (1977)
Kertesz, M., Koller, J., Azman, A., Suhai, S.: Phys. Letters55A, 107 (1975)
Merkel, C., Ladik, J.: Phys. Letters56A, 395 (1976)
Suhai, S., Ladik, J.: Solid State Comm.22, 227 (1977)
Ladik, J.: in: Electronic structure of polymers and molecular crystals, p. 23, André, J. M., Ladik, J. Eds. New York: Plenum Press 1975
Huzinaga, S.: Approximate atomic functions I. University of Alberta, Canada 1971
Huzinaga, S.: J. Chem. Phys.42, 1293 (1965)
Löwdin, P. O.: J. Appl. Phys. Suppl.33, 251 (1962)
O'Keefe, P. M., Goddard III, W. A.: Phys. Rev. Letters23, 300 (1969)
Goddard, W. A., O'Keefe, P. M.: in: Computational methods in band theory, p. 542, Marcus, P. M., Janak, J. F., Williams, A. R. Eds. New York: Plenum Press 1971
Calais, J. L., Sperber, G.: Intern. J. Quantum Chem.7, 501 (1973)
Kumar, L., Monkhorst, H. J., Harris, F. E.: Phys. Rev.B9, 4084 (1974)
Kumar, L., Monkhorst, H. J.: J. Phys.F4, 1135 (1974)
Kertesz, M., Koller, J., Zakrajsek, E., Azman, A.: Z. Naturforsch.32a, 453 (1977)
Delhalle, J.: Intern. J. Quantum Chem.8, 201 (1974)
Koopmans, T.: Physica1, 104 (1933)
Das, G., Wahl, A. C.: J. Chem. Phys.44, 87 (1966)
Slater, J. C.: Quantum theory of molecules and solids, Vol. 2, Appendix 1. New York: McGraw Hill 1965
Hehre, W. J., Stewart, R. F., Pople, J. A.: J. Chem. Phys.51, 2657 (1969)
Ahlrichs, R.: Chem. Phys. Letters34, 570 (1975)
Rupp, M., Ahlrichs, R.: Theoret. Chim. Acta (Berl.)46, 117 (1977)
Kunz, A. B., Mickish, D. J.: J. Phys.C6, L83 (1973)
Kunz, A. B., Mickish, D. J.: Phys. Rev.B11, 1700 (1975)
Stoll, H., Preuß, H.: Theoret. Chim. Acta (Berl.)46, 11 (1977)
Rychlewski, J., Sabin, J. R.: Chem. Phys. Letters37, 180 (1976)
Kollman, P., Bender, C. F., Rothenberg, S.: J. Am. Chem. Soc.94, 8016 (1972)
Ahlrichs, R.: Theoret. Chim. Acta (Berl.)35, 59 (1974)
Delhalle, J., André, J. M., Demanet, Ch., Brédas, J. L.: Chem. Phys. Letters54, 186 (1978)
Wiberg, E., Bauer, R.: Z. Naturforsch.6b, 171 (1951)
Ahlrichs, R.: Theoret. Chim. Acta (Berl.)17, 348 (1970)
Ahlrichs, R., Kutzelnigg, W.: Theoret. Chim. Acta (Berl.)10, 377 (1968)
Kertesz, M.: Acta Phys. Hung.41, 107 (1976)
Kertesz, M., Koller, J., Azman, A.: Z. Naturforsch.33a, 249 (1978)
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This work has been supported by the Austrian “Fonds zur Förderung der wissenschaftlichen Forschung” (Project Nr. 2756).
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Karpfen, A. ab initio calculations on model chains. Theoret. Chim. Acta 50, 49–65 (1978). https://doi.org/10.1007/BF00552494
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DOI: https://doi.org/10.1007/BF00552494