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All-Electron Ab Initio Investigation of the Electronic States of the PdC Molecule

✍ Scribed by Irene Shim; Karl A. Gingerich

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 97 KB
Volume: 2
Category: Article
ISSN: 1439-4235
DOI: 10.1002/1439-7641(20010216)2:2<125::aid-cphc125>3.0.co;2-4

No coin nor oath required. For personal study only.

✦ Synopsis

The electronic structure of transition metal containing molecules are extremely complicated and extensive calculations are required for reliable descriptions. In spite of this the results can often be interpreted in simple terms. The electronic structure of PdC is consistent with the molecular orbital diagram, as shown. Corrections for relativistic effects are shown to be extremely important for PdC.

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