Geometry optimization for second-row transition metal complexes

✍ Scribed by Per E.M. Siegbahn; Mats Svensson

• Book ID: 103032124
• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 834 KB
• Volume: 216
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)e1244-b

✦ Synopsis

A systematic investigation is presented of the geometry optimization step in studies of the energetics of reactions involving second-row transition metal complexes. The systems studied are products of the oxidative addition between metal hydrides and methane from yttrium to palladium. One case of a transition state is also investigated for the reaction between palladium and water. Three different levels of geometry optimization are compared, the SCF level, the MP2 level and the QCISD level, using polarized and non-polarized basis sets. Comparisons are made to results obtained for first-row transition metal complexes. The results are put in perspective by a consideration of the overall accuracy obtainable in the final energy evaluation step at the optimized geometries.