Inelastic neutron scattering and Raman spectroscopies and periodic DFT studies of Rb2PtH6 and Rb2PtD6

Stewart F. Parker, Stephen M. Bennington, Anibal J. Ramirez-Cuesta, Gudrun Auffermann, Welf Bronger, Henryk Herman, Kenneth P.J. Williams, Tim Smith

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

The present work has provided a complete set of assignments for the vibrational spectrum of Rb2PtH6 and Rb2PtD 6. To confirm the assignments, a periodic density functional theory (DFT) code has been applied to the analysis of the inelastic neutron scattering (INS) spectrum of an ionic material for the first time. The work has also provided an explanation for the unusual infrared spectrum of the potassium salt. The most significant aspect of the work is the use of the momentum transfer information provided by an INS chopper spectrometer. The straightforward method employed for the analysis of the data is applicable to any molecular system (organic or inorganic) and demonstrates the potential of these instruments for chemistry. Periodic DFT was also used to study the other A2PtH 6 (A = alkali metal) including, the at present, unknown Li salt, which is found to be stable. The DFT studies have also highlighted the crucial role of the cation in removing charge from the transition metal and "hydride" ligand. It is suggested that this is a general occurrence.

Original languageEnglish
Pages (from-to)11656-11661
Number of pages6
JournalJournal of the American Chemical Society
Volume125
Issue number38
DOIs
StatePublished - Sep 24 2003
Externally publishedYes

Fingerprint

Dive into the research topics of 'Inelastic neutron scattering and Raman spectroscopies and periodic DFT studies of Rb2PtH6 and Rb2PtD6'. Together they form a unique fingerprint.

Cite this