Ab Initio Study of Fine and Hyperfine Interactions in Triplet POH

Phosphorous-containing molecules have a great relevance in prebiotic chemistry in view of the fact that phosphorous is a fundamental constituent of biomolecules, such as RNA, DNA, and ATP. Its biogenic importance has led astrochemists to investigate the possibility that P-bearing species could have formed in the interstellar medium (ISM) and subsequently been delivered to early Earth by rocky bodies. However, only two P-bearing molecules have been detected so far in the ISM, with the chemistry of interstellar phosphorous remaining poorly understood. Here, in order to shed further light on P-carriers in space, we report a theoretical spectroscopic characterisation of the rotational spectrum of POH in its 3A″ ground electronic state. State-of-the-art coupled-cluster schemes have been employed to derive rotational constants, centrifugal distortion terms, and most of the fine and hyperfine interaction parameters, while the electron spin–spin dipolar coupling has been investigated using the multi-configuration self-consistent-field method. The computed spectroscopic parameters have been used to simulate the appearance of triplet POH rotational and ro-vibrational spectra in different conditions, from cold to warm environments, either in gas-phase experiments or in molecular clouds. Finally, we point out that the predicted hyperfine structures represent a key pattern for the recognition of POH in laboratory and interstellar spectra.

Microstructure, XRD and Mössbauer spectroscopy study of Gd doped BiFeO3

The results of fabrication process and characterization of Bi1-xGdxFeO3 (x = 0.05, 0.07, 0.10) ceramics are reported in the paper. The samples were prepared by standard solid state reaction method from the mixture of oxides: Bi2O3, Fe2O3 and Gd2O3. The influence of Gd substitution on the microstructure and density of Bi1-xGdxFeO3 was studied. Phase composition and structure of the obtained samples were investigated by Xray diffraction. It turns out that the Bi1-xGdxFeO3 solid solutions with x = 0.05 and 0.07 crystallize in trigonal structure characteristic of BiFeO3 compound. For the sample with x = 0.1, beside the major trigonal phase, 6% of orthorhombic phase typical for GdFeO3 was detected. Hyperfine interaction parameters were studied by M?ssbauer spectroscopy. M?ssbauer results proved that the spin cycloid characteristic of BiFeO3 compound gradually disappears when substituting Gd3+ ions at the Bi3+ sites.

Hyperfine Interaction of Electron and Nuclear Spins

This chapter discusses the key interaction–hyperfine coupling–which underlies most of phenomena in the field of electron and nuclear spin dynamics. This interaction originates from magnetic interaction between the nuclear and electron spins. For conduction band electrons in III–V or II–VI semiconductors, it is reduced to a Fermi contact interaction whose strength is proportional to the probability of finding an electron at the nucleus. A more complex situation is realized for valence band holes where hole Bloch functions vanish at the nuclei. Here the hyperfine interaction is of the dipole–dipole type. The modification of the hyperfine coupling Hamiltonian in nanosystems is also analyzed. The chapter contains also an overview of experimental data aimed at determination of the hyperfine interaction parameters in semiconductors and semiconductor nanostructures.

Mössbauer and heat capacity studies of ErZnSn2

Heat capacity results obtained for the intermetallic compound ErZnSn2 were re-analysed to also consider, apart from the classical Debye model, the anharmonicity of the crystal lattice and the proper set of Einstein modes. The 119mSn Mössbauer technique was applied to derive the hyperfine interaction parameters characteristic of the two inequivalent crystallographic Sn sites in the compound studied. Quadrupole interaction constants, as measured by 119mSn Mössbauer spectroscopy, allowed for estimations of Vzz components of the electric field gradient tensor that exist at both Sn sites in the discussed compound.

Hyperfine Interactions on Magnetic Ions Nuclei in Titanates

The electric and magnetic hyperfine interaction parameters (υQ, η, Hc) on 47,49Ti nuclei in lanthanum and yttrium titanates were calculated in the cluster model by the unrestricted Hartree-Fock method. The calculation in the cluster approach describes the experimental data better than that in the frameworks of LDA and LDA+U model and modern crystal-field theory.