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Delocalization of an adsorbate vibration and phonon localization at a surface

✍ Scribed by Z. Ye; P. Piercy


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
783 KB
Volume
192
Category
Article
ISSN
0921-4526

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A practical and efficient method to calc
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## Abstract A practical and efficient method is proposed for calculating localization and delocalization indices at post‐Hartree‐Fock levels, and the method is tested at the CISD/6‐311G++(__2d__, __2p__) level for a large set of molecules. Our method, which utilizes wave functions written in the na