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Hamiltonian theory for vibrational line shapes of atoms adsorbed on surfaces

✍ Scribed by Guantes, R.; Vega, J. L.; Miret-Artés, S.; Pollak, Eli

Book ID
119994576
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
458 KB
Volume
120
Category
Article
ISSN
0021-9606

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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