Structural and magnetic studies on RPtIn deuterides (R=Tb,Er, Tm)

In this communication, structural and magnetic properties of RPtInD_1.3 (R=Tb, Er, Tm) deuterides are reported. For the first time deuterium-rich compounds were synthesized for the RPtIn family. The investigated deuterides crystallize with the hexagonal ZrNiAl-type crystal structure, with slightly different lattice constants with respect to the basic compounds. In general, the a-lattice constant exhibit contraction, while the c-lattice constant tends to increase upon introducing deuterium. The compounds with Tb and Er shows magnetic ordering at 95 K and 15.5 K, respectively. On the other hand, for Tm based sample no magnetic ordering was evidenced down to 2 K.     

Fast atom diffraction during grazing scattering from a MgO(001) surface

Fast neutral atoms and molecules with energies from 0.4 up to 3 keV are scattered under a grazing angle of incidence from a clean and flat MgO(001) surface. For “axial surface channeling” conditions, we observe defined diffraction patterns in the angular intensity distributions for scattered ³He and ⁴He atoms as well as H₂ molecules. The diffraction patterns are analyzed in terms of semiclassical trajectory calculations making use of projectile surface interaction potentials derived from density functional theory and from pair potentials calculated from Hartree–Fock wave functions. From comparison of measured and calculated diffraction patterns we deduced the rumpling of the topmost surface layer of MgO(001), i.e. an inward shift of Mg²⁺ ions with respect to O^2? ions, of (0.03±0.03) Å.     

Prime ideals and radicals of centred extensions and tensor products

In this paper, we study prime ideals and radicals of centred extensions of rings. Obtained results are applied to tensor products of algebras over commutative rings. This research was partially supported by Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Brazil. The second-named author was also supported by KBN grant 2 P301 035 06.     

Observation of a continuum-continuum interference hole in ultrafast dissociating core-excited molecules

The femtosecond dissociation of HCl after core excitation has been studied through the resonant Auger decay. The spectra contain contributions from decay occurring at both "molecular" and "atomic" internuclear distances. We have observed a new interference mechanism in these spectra: An atomic spectral line develops into a negative spectral contribution, a "hole," when detuning the excitation energy from the maximum of the Cl2p(-1)sigma(*) resonance. Resonant x-ray scattering theory quantitatively explains this behavior as due to a novel destructive continuum-continuum interference between molecular and atomic contributions to the Auger decay.     

New investigation of the decay of the high-spin isomer in 151Er

The decay of the T _1/2 = 420 ns isomer in ¹⁵¹Er has been reinvestigated. The multipolarities of the decaying transitions have been established by measuring the electron conversion coefficients. An I ^π = 67/2⁻ assignment is proposed for this isomer with a π[h ₁₁^2/4 d ₃^2/1 d ₅^2/−1]⊗ν[f _7/2 h _9/2 h ₁₁^2/−1] configuration.     

Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities

Static and dynamic average polarisabilities and polarisability anisotropies of seven linear non-polar and polar molecules are calculated within the CCS, CC2, and CC3 approximations using a range of medium-sized basis sets: the polarised LPol-n (n = ds, dl, fs, fl), the aug-pc-n (n = 1, 2), the def2-SVPD, and -TZVPD basis sets. Reference values are obtained using a hierarchy of Dunning's (d-)aug-cc-pVXZ (X = D, T, Q, 5) basis sets. The results are discussed together with the available CCSD values in terms of basis set and correlation method errors, and their ratio. Detailed analysis shows that already the def2-SVPD basis set can be used in CCS polarisability calculations. When affordable, the slightly larger aug-pc-1 basis set is recommended, as it leads to significant reduction of basis set error. The def2-TZVPD, LPol-ds, and aug-pc-2 basis sets are optimal choice within the CC2 approximation, with the latter allowing to approach the CC2 basis set limit. The LPol-ds, -dl, and def2-TZVPD sets outperform the aug-cc-pVTZ set in average polarisability CCSD calculations, with the def2-TZVPD being competitive to other reduced-size sets also in determination of polarisability anisotropy. The aug-pc-2 basis is a particularly attractive choice for CCSD, giving the accuracy of aug-cc-pVQZ at a significantly reduced computational cost. The polarisability anisotropy is shown to be more computationally demanding than the average polarisability, in particular with respect to the accuracy of the correlation method and an accurate evaluation of this property requires at least the CCSD model.