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Activity coefficients of mixtures adsorbed on heterogeneous surfaces

โœ Scribed by A. L. Myers


Publisher
American Institute of Chemical Engineers
Year
1983
Tongue
English
Weight
322 KB
Volume
29
Category
Article
ISSN
0001-1541

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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‘ 1 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