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SCF molecular-orbital studies of the sulphate ion by the scattered-wave model

โœ Scribed by K. H. Johnson; F. C. Smith Jr.

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
665 KB
Volume
5
Category
Article
ISSN
0020-7608

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Iterative coupling of partitioned cluste
Iterative coupling of partitioned clusters in the scattered-wave molecular-orbital method
โœ F.A. Leon; K.H. Johnson ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 470 KB

The iterative coupling technique is described and applied to the partitioned self-consistent-field Xa scattered-\vave method. This technique allows the electronic coupling of a central cluster of atoms to its environment to be calculated iteriteratively. permitting scattered-wave molecular-orbital