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Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory

✍ Scribed by Waller, Mark P.; Braun, Heiko; Hojdis, Nils; Bühl, Michael

Book ID
120070996
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
245 KB
Volume
3
Category
Article
ISSN
1549-9618

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📜 SIMILAR VOLUMES

Vibrational corrections to geometries of
Vibrational corrections to geometries of transition metal complexes from density functional theory
✍ Mark P. Waller; Michael Bühl 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 143 KB

## Abstract Zero‐point vibrational corrections are computed at the BP86/AE1 level for the set of 50 transition‐metal/ligand bonds that have recently been proposed as testing ground for DFT methods, because of the availability of precise experimental gas‐phase geometries (Bühl and Kabrede, J Chem Th

Geometry optimization for second-row tra
Geometry optimization for second-row transition metal complexes
✍ Per E.M. Siegbahn; Mats Svensson 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 834 KB

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