TY - JOUR
T1 - Inelastic neutron scattering and Raman spectroscopies and periodic DFT studies of Rb2PtH6 and Rb2PtD6
AU - Parker, Stewart F.
AU - Bennington, Stephen M.
AU - Ramirez-Cuesta, Anibal J.
AU - Auffermann, Gudrun
AU - Bronger, Welf
AU - Herman, Henryk
AU - Williams, Kenneth P.J.
AU - Smith, Tim
PY - 2003/9/24
Y1 - 2003/9/24
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0141561888&partnerID=8YFLogxK
U2 - 10.1021/ja034323h
DO - 10.1021/ja034323h
M3 - Article
AN - SCOPUS:0141561888
SN - 0002-7863
VL - 125
SP - 11656
EP - 11661
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 38
ER -