All-electron ab initio investigation of the electronic states of the PdC molecule

Irene Shim, Karl A. Gingerich

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.
Original languageEnglish
JournalChemPhysChem
Volume2
Issue number2
Pages (from-to)125-130
ISSN1439-4235
Publication statusPublished - 2001

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