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On the use of overllapping spheres in the SCF Xα scattered-wave method

✍ Scribed by N. Rösch; W.G. Klemperer; K.H. Johnson


Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
609 KB
Volume
23
Category
Article
ISSN
0009-2614

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Calculation of the electronic structure
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It Ius recently been established that physiul realism of the resu!ts can be irnprov-d within the framework of the self-consistent statist&l exctiange multiple scattering wave method if the atomic spheres are allowed to overkp. Here we report that by semi-empirically adjust% the overlap of the atomic

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The SCF Xa SW method can be used to obtain uniquely all the multiplets arising from the did transitions in the square planar metal complex PtCI\*-4 . The agreement with the expcrimcntzl absorption spectrum and the singlet transition assignments in the region = 3.0-4.5 eV is exccllcnt.

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