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Investigation of Mössbauer parameters for a set of iodine compounds using gradient-corrected density functional theory

✍ Scribed by Leif A. Eriksson; Olga L. Malkina; Vladimir G. Malkin; Dennis R. Salahub

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 180 KB
Volume: 63
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)63:2<575::aid-qua27>3.0.co;2-5

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✦ Synopsis

In the present work we show the first application of density functional Ž . theory DFT with gradient-corrected exchange-correction functionals within the linear Ž . combination of Gaussian-type orbitals LCGTO formalism to the calculation of isomer shifts and quadrupole couplings for a large and varied set of iodine compounds: I , ICl,