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A scattering theoretic approach to scalar relativistic corrections on bonding

โœ Scribed by B. Delley


Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
206 KB
Volume
69
Category
Article
ISSN
0020-7608

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โœฆ Synopsis


The atomic characteristics, which govern changes in bonding properties due to relativistic effects in heavy atoms, are identified from a scattering theoretic standpoint. It is shown that within an all-electron calculation scalar relativistic corrections to valence orbitals relevant to atomic bonding properties can be made via a local pseudopotential for all elements. The present approach reproduces molecular geometries and vibrational frequencies excellently for a test set of relatively simple molecules, where good experimental data are available.


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