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Calculation of X-ray scattering intensities of molecules using density functional theory

✍ Scribed by G.T. Smith; Neerja; A.N. Tripathi


Book ID
114141075
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
204 KB
Volume
527
Category
Article
ISSN
0166-1280

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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.