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Diffusion of adsorbates on random alloy surfaces

โœ Scribed by F. Nieto; C. Uebing


Book ID
106259570
Publisher
Springer
Year
1998
Tongue
English
Weight
537 KB
Volume
1
Category
Article
ISSN
1434-6036

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Computation of vibrational frequencies f
โœ John D. Head ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 209 KB ๐Ÿ‘ 2 views

A general strategy for computing the vibrational frequencies of adsorbates on surfaces is presented. Rather than use numerical fits to the surface energy, we advocate diagonalizing a mass weighted energy second-derivative matrix. The computation of energy derivatives has several advantages: It facil