Half-wave potentials and LCAO-SCF-MO calculations for carcinogenic benz[c]acridines.
نویسندگان
چکیده
منابع مشابه
Medium-Sized Gaussian Lobe Bases for Use in Molecular SCF-MO-Calculations
Medium sized basis sets of Gaussian Lobe functions for use in SCF-MO calculations are presented. With these, computations are performed on the hydrides of the atoms Li —F. Partly, mixed bases are applied in which the one-electron integrals are calculated with respect to a more extensive basis than the two-electron integrals. The energy shifts caused by shortening of the bases are separated into...
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R. A. Evarestov,1,2 E. A. Kotomin,1,3 Yu. A. Mastrikov,1 D. Gryaznov,1 E. Heifets,4 and J. Maier1 1Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany 2Department of Quantum Chemistry, St. Petersburg University, 198504 St. Peterhof, Russia 3Institute for Solid State Physics, University of Latvia, Kengaraga Str. 8, Riga LV-1063, Latvia 4Materials and Phy...
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A computational procedure for generating space-symmetry-adapted Ž . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ž w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and AOs of any quantum number, is based on the diagonalization of Dirac characters. For its implementation,...
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New evidence bearing upon the anomalous properties of xenon hexafluoride has been obtained via the ab initio molecular orbital approach applied successfully to the diand tetrafluorides in paper 1. Structures of both XeFt and XeF6 are governed by a stereochemically active lone pair. In the case of the square-pyramidal cation the F .. -Xe-Feq angle calculated for the bare ion is within 2° of the ...
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ژورنال
عنوان ژورنال: Chemical and Pharmaceutical Bulletin
سال: 1978
ISSN: 0009-2363,1347-5223
DOI: 10.1248/cpb.26.2855