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The phonon spectra of LiH and LiD from density-functional perturbation theory

โœ Scribed by Guido Roma; Carlo M. Bertoni; Stefano Baroni


Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
599 KB
Volume
98
Category
Article
ISSN
0038-1098

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โœ Thomas G. Spiro; Pawel M. Kozlowski; Marek Z. Zgierski ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 342 KB ๐Ÿ‘ 2 views

The recent development of density functional theory (DFT) makes it possible to calculate accurately metalloporphyrin structures and potential surfaces. This is illustrated for nickel porphine, the vibrations of which are reliably assigned from extensive spectroscopic studies. With a minimal set of s