Charged Hydrogenic, Helium and Helium-Hydrogenic Molecular Chains in a Strong Magnetic Field

A non-relativistic classification of charged molecular hydrogenic, helium and mixed helium-hydrogenic chains with one or two electrons which can exist in a strong magnetic field $B \lesssim 10^{16}$G is given. It is shown that for both $1e-2e$ cases at the strongest studied magnetic fields the longest hydrogenic chain contains at most five protons indicating to the existence of the $\rm{H}_5^{4+}$ and $\rm{H}_5^{3+}$ ions, respectively. In the case of the helium chains the longest chains can exist at the strongest studied magnetic fields with three and four \al-particles for $1e-2e$ cases, respectively. For mixed helium-hydrogenic chains the number of heavy centers can reach five for highest magnetic fields studied. In general, for a fixed magnetic field two-electron chains are more bound than one-electron ones.Comment: 32 pages, 2 figures, 9 table

High-resolution Fourier-transform XUV photoabsorption spectroscopy of 14N15N

The first comprehensive high-resolution photoabsorption spectrum of 14N15N has been recorded using the Fourier-transform spectrometer attached to the Desirs beamline at the Soleil synchrotron. Observations are made in the extreme ultraviolet (XUV) and span 100,000-109,000 cm-1 (100-91.7 nm). The observed absorption lines have been assigned to 25 bands and reduced to a set of transition energies, f values, and linewidths. This analysis has verified the predictions of a theoretical model of N2 that simulates its photoabsorption and photodissociation cross section by solution of an isotopomer independent formulation of the coupled-channel Schroedinger equation. The mass dependence of predissociation linewidths and oscillator strengths is clearly evident and many local perturbations of transition energies, strengths, and widths within individual rotational series have been observed.Comment: 14 pages, 8 figures, one data archiv

Ab initio study of reflectance anisotropy spectra of a sub-monolayer oxidized Si(100) surface

The effects of oxygen adsorption on the reflectance anisotropy spectrum (RAS) of reconstructed Si(100):O surfaces at sub-monolayer coverage (first stages of oxidation) have been studied by an ab initio DFT-LDA scheme within a plane-wave, norm-conserving pseudopotential approach. Dangling bonds and the main features of the characteristic RAS of the clean Si(100) surface are mostly preserved after oxidation of 50% of the surface dimers, with some visible changes: a small red shift of the first peak, and the appearance of a distinct spectral structure at about 1.5 eV. The electronic transitions involved in the latter have been analyzed through state-by-state and layer-by-layer decompositions of the RAS. We suggest that new interplay between present theoretical results and reflectance anisotropy spectroscopy experiments could lead to further clarification of structural and kinetic details of the Si(100) oxidation process in the sub-monolayer range.Comment: 21 pages, 8 figures. To be published in Physical Rev.

The HeH+HeH^+ molecular ion in a magnetic field

A detailed study of the low-lying electronic states {}^1\Si,{}^3\Si,{}^3\Pi,{}^3\De of the $\rm{HeH}^+$ molecular ion in parallel to a magnetic field configuration (when \al-particle and proton are situated on the same magnetic line) is carried out for $B=0-4.414\times 10^{13}$ G in the Born-Oppenheimer approximation. The variational method is employed using a physically adequate trial function. It is shown that the parallel configuration is stable with respect to small deviations for \Si-states. The quantum numbers of the ground state depend on the magnetic field strength. The ground state evolves from the spin-singlet {}^1\Si state for small magnetic fields $B\lesssim 0.5$ a.u. to the spin-triplet {}^3\Si unbound state for intermediate fields and to the spin-triplet strongly bound $^3\Pi$ state for $B \gtrsim 15$ a.u. When the $\rm{HeH}^+$ molecular ion exists, it is stable with respect to a dissociation.Comment: 13 pages, 5 figures, 4 table

Excited states of the water molecule : Analysis of the valence and Rydberg character

The excited states of the water molecule have been analyzed by using the extended quantum-chemical multistate CASPT2 method, namely, MS-CASPT2, in conjunction with large one-electron basis sets of atomic natural orbital type. The study includes 13 singlet and triplet excited states, both valence and 3s-, 3p-, and 3d-members of the Rydberg series converging to the lowest ionization potential and the 3s- and 3p-Rydberg members converging to the second low-lying state of the cation, 1 math. The research has been focused on the analysis of the valence or Rydberg character of the low-lying states. The computation of the 1 math state of water at different geometries indicates that it has a predominant 3s-Rydberg character at the equilibrium geometry of the molecule but it becomes progressively a valence state described mainly by the one-electron 1b1→4a1 promotion, as expected from a textbook of general chemistry, upon elongation of the O–H bonds. The described valence-Rydberg mixing is established to be originated by a molecular orbital (MO) Rydbergization process, as suggested earlier by R. S. Mulliken [Acc. Chem. Res. 9, 7 (1976)] . The same phenomenon occurs also for the 1 math state whereas a more complex behavior has been determined for the 2 math state, where both MO Rydbergization and configurational mixing take place. Similar conclusions have been obtained for the triplet states of the [email protected] [email protected] [email protected]

Raman scattering from phonons and magnons in RFe3)BO3)4

Inelastic light scattering spectra of several members of the RFe3(BO3)4 family reveal a cascade of phase transitions as a function of temperature, starting with a structural, weakly first order, phase transition followed by two magnetic phase transitions. Those consist of the ordering of the Fe-spin sublattice revealed by all the compound, and a subsequent spin-reorientational transition for GdFe3(BO3)4. The Raman data evidence a strong coupling between the lattice and magnetic degrees of freedom in these borates. The Fe-sublattice ordering leads to a strong suppression of the low energy magnetic scattering, and a multiple peaked two-magnon scattering continuum is observed. Evidence for short-range correlations is found in the `paramagnetic' phase by the observation of a broad magnetic continuum in the Raman data, which persists up to surprisingly high temperatures.Comment: 17 pages, 13 figure

Using Molecules to Measure Nuclear Spin-Dependent Parity Violation

Nuclear spin-dependent parity violation arises from weak interactions between electrons and nucleons, and from nuclear anapole moments. We outline a method to measure such effects, using a Stark-interference technique to determine the mixing between opposite-parity rotational/hyperfine levels of ground-state molecules. The technique is applicable to nuclei over a wide range of atomic number, in diatomic species that are theoretically tractable for interpretation. This should provide data on anapole moments of many nuclei, and on previously unmeasured neutral weak couplings

The role of the electromagnetic field in the formation of domains in the process of symmetry breaking phase transitions

In the framework of quantum field theory we discuss the emergence of a phase locking among the electromagnetic modes and the matter components on an extended space-time region. We discuss the formation of extended domains exhibiting in their fundamental states non-vanishing order parameters, whose existence is not included in the Lagrangian. Our discussion is motivated by the interest in the study of the general problem of the stability of mesoscopic and macroscopic complex systems arising from fluctuating quantum components in connection with the problem of defect formation during the process of non-equilibrium symmetry breaking phase transitions characterized by an order parameter.Comment: Physical Review A, in the pres

Multidimensional Isotropic and Anisotropic Q-Oscillator Models

q-oscillator models are considered in two and higher dimensions and their symmetries are explored. New symmetries are found for both isotropic and anisotropic cases. Applications to the spectra of triatomic molecules and superdeformed nuclei are discussed.Comment: 12 Pages, LATEX, no figures, (Submitted to J. PHYS. A

Spin tunnelling in mesoscopic systems

We study spin tunnelling in molecular magnets as an instance of a mesoscopic phenomenon, with special emphasis on the molecule Fe8. We show that the tunnel splitting between various pairs of Zeeman levels in this molecule oscillates as a function of applied magnetic field, vanishing completely at special points in the space of magnetic fields, known as diabolical points. This phenomena is explained in terms of two approaches, one based on spin-coherent-state path integrals, and the other on a generalization of the phase integral (or WKB) method to difference equations. Explicit formulas for the diabolical points are obtained for a model Hamiltonian.Comment: 13 pages, 5 figures, uses Pramana style files; conference proceedings articl