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Pseudopotential calculations. IV. Some results for zinc difluoride

โœ Scribed by Mark A. Ratner; Sid Topiol; J. W. Moskowitz

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
342 KB
Volume
12
Category
Article
ISSN
0020-7608

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Pseudopotential calculations: some elect
Pseudopotential calculations: some electronic properties of zinc dichloride
โœ Mark A. Ratner; Jules W. Moskowitz; Sid Topiol ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 433 KB

Ab-initio cdcu~ations are performed for the ZnCiz molecule, employing rccentiy-devdoped psfudopotenti;ll! mcfhods. Two separate cakulatians are dxscus6ed, one treating the d-electrons explicitly, the oihe; including the 3s in the COED. The de~rjption of the v&nce region seems quite satisfactory, wit

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โœ M. Kaupp; H. Stoll; H. Preuss ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 697 KB

## Abstract Pseudopotentials and valence basis sets to be used in calculations for organometallic compounds of zinc and magnesium have been tested in calculations for the __M__(CH~3~)~n~ (__M__ = Zn, Mg; __n__ = 1,2) molecules. Valence correlation effects are treated at the SDCI and CEPA levels. Th

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The use ofa pseudopotential to replace the core electron density within electronic structure calculations of Kohn-Sham type is proposed. An heuristic derivation of such a potential is given. Within the local exchange-correlation scheme, the pseudopotential employed is precisely equivalent to solving

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Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t