Seite - 338 - in Aufklärung der Struktur von Metallclusterionen in der Gasphase mittels Elektronenbeugung

338 Literaturverzeichnis 67 E. Schrödinger, „Quantisierung als Eigenwertproblem (Erste Mitteilung)“, Am. Phys. 79, 361 (1926). 68 L. H. Thomas, „The calculation of atomic fields”, Proc. Camb. Phil. Soc. 23, 542 (1927). 69 E. Fermi, „A statistical method for determining some properties of the atom. I”, Accad. Nazl. Lincei 6, 602 (1927). 70 P. Hohenberg, W. Kohn, „Inhomogenous electron gas“, Phys. Rev. 136, B864 (1964). 71 W. Kohn, L. J. Sham, „Self-consistent equations including exchange and correla- tion effects”, Phys. Rev. 140, A1133 (1965). 72 C. C. J. Roothan, „New Developments in Molecular Orbital Theory”, Rev. Mod. Phys. 23, 69 (1951). 73 G. G. Hall, „The Molecular Orbital Theory of Chemical Valency. VIII. A Method of Calculating Ionization Potentials”, Proc. Roy. Soc. A205, 541 (1951). 74 K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs, „Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283–290)“, Chem. Phys. Lett. 242, 652 (1995). 75 K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, „Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials“, Theor. Chem. Acc. 97, 119 (1997). 76 P. A. M. Dirac, „Note on exchange phenomena in the Thomas-Fermi atom”, Proc. Camb. Philos. Soc. 26, 376 (1930). 77 S. Vosko, L. Wilk, M. Nusair, „Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis”, Can. J. Phys. 58, 1200 (1980). 78 A. D. Becke, „Density-functional exchange-energy approximation with correct a- symptotic behaviour”, Phys. Rev. A 38, 3098 (1988). 79 J. P. Perdew, „Density-functional approximation for the correlation energy of the inhomogeneous electron gas”, Phys. Rev. B 33, 8822 (1986). 80 A. D. Becke, „Density-functional thermochemistry. III. The role of exact ex- change”, J. Chem. Phys. 98, 5648 (1993).