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The calculation of magnetisabilities using current density functional theory

✍ Scribed by Aaron M. Lee; Susan M. Colwell; Nicholas C. Handy

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 680 KB
Volume: 229
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01009-9

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✦ Synopsis

The theory for the calculation of magnetisabilities using current density functional theory, which follows from the original theory of Vignale, Rasolt and Geldart, has been implemented. We present an initial application of this theory to the set of small molecules HZ, HF, Nz. CO, H20, and NH3.

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