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All‐Electron Ab Initio Investigation of the Electronic States of the PdC Molecule
Author(s) -
Shim Irene,
Gingerich Karl A.
Publication year - 2001
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20010216)2:2<125::aid-cphc125>3.0.co;2-4
Subject(s) - electronic structure , ab initio , molecule , diagram , electron , ab initio quantum chemistry methods , transition metal , atomic physics , electron configuration , molecular physics , chemistry , chemical physics , computational chemistry , physics , quantum mechanics , computer science , biochemistry , database , catalysis
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.