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Pseudopotential calculations: some electronic properties of zinc dichloride

✍ Scribed by Mark A. Ratner; Jules W. Moskowitz; Sid Topiol

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
433 KB
Volume
46
Category
Article
ISSN
0009-2614

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✦ Synopsis

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, with only negiigibk errors arising ftom the use of the pseudopotential. Comparison is made to the photoelectron spectrum, and to the ZnFz molecule.

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