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Abstract Normal coordinate analysis was carried out on the vapor phase Raman and i.r. spectral data of methanol and its deuterated species to determine a vibrational force field. Based on the results of calculations, the 25-parameter molecular force field was analyzed and compared with the earlier studies and the vibrational band assignments were discussed in terms of the vibrational mode mixings, particularly, in the wavenumber region below 1500 cm?1. 相似文献
128.
N. Hase T.M. Nakatani S. KasaiY.K. Takahashi T. FurubayashiK. Hono 《Journal of magnetism and magnetic materials》2012,324(4):440-444
We investigated the effect of a NiAl underlayer and spacer on magnetoresistive (MR) properties in current-perpendicular-to-plane spin valves (CPP-SVs) using Co2Mn(Ga0.5Sn0.5) (CMGS) Heusler alloy ferromagnetic layers. The usage of a NiAl underlayer allowed a high temperature annealing for the L21 ordering of the bottom CMGS layer, giving rise to a MR ratio of 10.2% at room temperature. We found that the usage of a NiAl spacer layer also improved the tolerance of the multilayer structure against thermal delamination, which allowed annealing to induce the L21 structure in both the bottom and top CMGS layers. However, the short spin diffusion length of NiAl resulted in a lower MR ratio compared to that obtained using a Ag spacer. Transmission electron microscopy of the multilayer structure of CPP-SVs showed that the atomically flat layered structure was maintained after the annealing. 相似文献
129.
Vayner G Alexeev Y Wang J Windus TL Hase WL 《The journal of physical chemistry. A》2006,110(9):3174-3178
Ab initio calculations at the CCSD(T) level of theory were performed to characterize the Ar + CF4 intermolecular potential. Potential energy curves were calculated with the aug-cc-pVTZ basis set, and with and without a correction for basis set superposition error (BSSE). Additional calculations were performed with other correlation consistent basis sets to extrapolate the Ar-CF4 potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF4 potential. Calculations with the aug-cc-pVTZ basis set, and with a BSSE correction, appear to give a good representation of the BSSE corrected potential at the CBS limit. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two model analytic potential energy functions were determined for Ar + CF4. One is a fit to the aug-cc-pVTZ calculations with a BSSE correction. The second was derived by fitting an average BSSE corrected potential, which is an average of the CCSD(T)/aug-cc-pVTZ potentials with and without a BSSE correction. These analytic functions are written as a sum of two-body potentials and excellent fits to the ab initio potentials are obtained by representing each two-body interaction as a Buckingham potential. 相似文献
130.
We have performed an ab initio band structure calculation for the new high-Tc related iron-pnictide compounds LaFeXO (X = P, As), BaFe2As2, CaFe2As2 and LiFeAs (X = P, As). We found that LaFeXO and CaFe2As2 have many similarities in their band structures, which is expected by an ionic model. We found that the degree of distortion of FeAs4 tetrahedra in LaFeAsO considerably changes the slope of the density of states near the Fermi level, and this result may explain why REFeAsO (RE = Nd, Sm, …) have higher Tc than LaFeAsO when electrons are doped. For all the above compounds, the density of states at the Fermi level decreases when X atoms approaches to the Fe–Fe plane, which means that the hybridization between Fe and X orbitals considerably expands the Fe d-bands. 相似文献