On the use of overllapping spheres in the SCF Xα scattered-wave method
作者： N. Rösch , W.G. Klemperer , K.H. Johnson
DOI: 10.1016/0009-2614(73)80238-6
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摘要: Abstract The use of overlapping spheres in the SCF Xα scattered-wave method is discussed. It leads to an improved description both ionization potentials and total energies molecules where a substantial fraction charge due valence electrons distributed over interatomic region constant potential. effects using exchange parameters for hydrogen-containing are also considered. Results ethylene, benzene, carbon monoxide reported.
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