Initialising ...
Initialising ...
Initialising ...
Initialising ...
Initialising ...
Initialising ...
Initialising ...
Miyazaki, Yasunori; Sano, Yuichi; Takeuchi, Masayuki; Hoshino, Masamitsu*; Gejo, Tatsuo*; Adachi, Junichi*
no journal, ,
no abstracts in English
Thomsen, B.; Shiga, Motoyuki
no journal, ,
Shiga, Motoyuki
no journal, ,
A new simulation method based on path integral approach is proposed as an approximation to quantum vibrational dynamics. It improves the accuracy of vibrational spectral calculations compared to other methods such as centroid molecular dynamics and ring polymer molecular dynamics. This is demonstrated through examples such as infrared spectra of water and protonated water clusters.
ion complex in a H
O/EtOH solutionSaeki, Morihisa*; Matsumura, Daiju; Nakanishi, Ryuzo*; Yomogida, Takumi; Tsuji, Takuya; Saito, Hiroyuki*; Oba, Hironori*
no journal, ,
The reaction mechanism of the direct photo-reduction of a Rh ion complex to a Rh
species was studied using dispersive X-ray absorption fine structure spectroscopy. The time-resolved X-ray absorption near edge structure (XANES) showed the absence of isosbestic points. It suggested that more than two Rhn+ species contribute toward the reaction. We applied singular value deposition to the time-resolved XANES data and showed the contribution of three Rh
species to the direct photoreduction. Next, in order to extract spectral information on the Rh intermediate, we analyzed the time-resolved XANES data using multivariate curve resolution analysis, which gives pure spectra and concentration profile of the Rh species. Finally, based on feature of the pure spectrum, we assigned the Rh intermediate to the Rh species.
Kakiuchi, Takuhiro*; Anai, Ryota*; Saiki, Taiju*; Tsuda, Yasutaka; Yoshigoe, Akitaka
no journal, ,
Initial oxidation mechanism of hafnium adsorbed Si(111)-7
7 [Hf-Si(111), the thickness of Hf:0.5 monolayer] was studied by synchrotron radiation X-ray photoelectron spectroscopy. The individual Hf atoms were associated with the back bonds of Si rest atoms or Si adatoms on Si(111)-77, and the Hf monosilicide HfSi) unit was formed on the outermost surface. Following the HfSi units immediately reacted with the thermal O molecules [translational energy (Et=0.03eV], Hf silicates (Hf-O-Si) were produced. In addition, some dissociated O atoms were inserted between the adsorbed Hf atoms. As a result, Hf sub-oxides/silicates up to 3+ states were formed. When a non-equilibrium condition was induced by irradiation of the supersonic O molecular beam of Et = 0.39 eV, the Hf4+ state was confirmed along with and the oxidation of Si bulk. This indicates that there is an activation energy to oxidize the Hf-Si bonds of the bulk side.