|
Photophysics and Photochemistry of Transition Metal Compounds |
| Home Research Labs Teaching Members Collaborations Publications Misc |
Stay informed of our last publications with our atom feed 
Author list2011
|
||||||||
The structural and vibrational properties of the isostructural compounds Ca2FeH6 and Sr2RuH6 are determined by periodic DFT calculations and compared with their previously published experimental crystal structures as well as new experimental vibrational data. The analysis of the vibrational data is extended to the whole series of alkaline-earth iron and ruthenium hydrides A2TH6 (A = Mg,Ca,Sr; T = Fe, Ru) in order to identify correlations between selected frequencies and the T-H bond length. The bulk moduli of Ca2FeH6 and Sr2RuH6 have also been determined within DFT. Their calculated values prove to compare well with the experimental values reported for Mg2FeH6 and several other compounds of this structure. | ||||||||
Download this list in format RIS
EndNote
BibTex
PDF XML Last update Friday May 17 2013