Valence fluctuations in CeIn3 under the effect of pressure

The impacts of pressure on the structural and electronic properties of CeIn₃ have been calculated. The calculations are performed in the presence and the absence of spin-orbit interaction as well as GGA+U using density functional theory within the PBE-GGA approximation. It is shown that energy and density of states analyses are considerably influenced by the spin-orbit interaction. The spin and orbital magnetic moments of Ce are calculated under pressure up to 22 GPa. An almost linear relation is observed between the magnetic moment and the density of states of Ce-4f at Fermi level. At ambient pressure, a good agreement between the values of the electric field gradients, EFG, and bulk modulus with experimental results is observed. The strongest anisotropy in charge distribution originates from In-5p orbital, which has the main contribution to EFG.     

Orientational dynamics of superfluid He: A “two-fluid” model. II. Orbital dynamics

We present a phenomenological theory of the homogeneous orbital dynamics of the class of “separable” anisotropic superfluid phases which includes the ABM state generally identified with ³He-A. The theory is developed by analogy with the spin dynamics described in the first paper of this series; the basic variables are the orientation of the Cooper-pair wavefunction (in the ABM phase, the l-vector) and a quantity K which we visualize as the “pseudo-angular momentum” of the Cooper pairs but which must be distinguished, in general, from the total orbital angular momentum of the system. In the ABM case l is the analog of d in the spin dynamics and K of the “superfluid spin” S_p. Important points of difference from the spin case which are taken into account include the fact that a rotation of l without a simultaneous rotation of the normal-component distribution strongly increases the energy of the system (“normal locking”), and that the equilibrium value of K is zero even for finite total angular momentum. The theory does not claim to handle correctly effects associated with any intrinsic angular momentum arising from particle-hole asymmetry, but it is shown that the magnitude of this quantity can be estimated directly from experimental data and is extremely small; also, the Landau damping does not emerge automatically from the theory, but can be put in in an ad hoc way. With these provisos the theory should be valid for all frequencies irrespective of the value of ωτ. (Δ = gap parameter, τ = quasi-particle relaxation time.) It disagrees with all existing phenomenological theories of comparable generality, although the disagreement with that of Volovik and Mineev is confined to the “gapless” region very close to T_c.The phenomenological equations of motion, which are similar in general form to those of the spin dynamics with damping, involve an “orbital susceptibility of the Cooper pairs” χ_orb(T). We give a possible microscopic definition of the variable K and use it to calculate χ_orb(T) for a general phase of the “separable” type. The theory is checked by inserting the resulting formula in the phenomenological equations for ωτ 1 and comparing with the results of a fully microscopic calculation based on the collisionless kinetic equation; precise agreement is obtained for both the ABM and the (real) polar phase, showing that the complex nature of the ABM phase and the associated “pair angular momentum” is largely irrelevant to its orbital dynamics. We note also that the phenomenological theory gives a good qualitative picture even when ω Δ(T), e.g., for the flapping mode near T_c. Our theory permits a simple and unified calculation of (1) the Cross-Anderson viscous torque in the overdamped regime, (2) the flapping-mode frequency near zero temperature, (3) orbital effects on the NMR, both at low temperatures and near T_c, (4) the orbit wave spectrum at zero temperature (this requires a generalization to inhomogeneous situations which is possible at T = 0 but probably not elsewhere). We also discuss the possibility of experiments of the Einstein-de Haas type. Generally speaking, our results for any one particular application can be also obtained from some alternative theory, but in the case of orbital and spin relaxation very close to T_c (within the “gapless” region) our predictions, while somewhat tentative and qualitative, appear to disagree with those of all existing theories. We discuss briefly how our approach could be extended to apply to more general phases.     

Large scale multi-configuration Hartree-Fock calculation of the hyperfine structure of the ground state of vanadium

The hyperfine structure of the ground state of vanadium, ⁵¹VI, is calculated in the nonrelativistic framework of the multi-configuration Hartree-Fock approximation. A configuration state function limiting algorithm is used to make the calculations feasible and to study the influence of core, valence and core-valence correlations in detail. The obtained configuration state function space captures the most important orbital correlations within 2%. Further correlations are included through configuration interaction calculation. The atomic state functions are used to evaluate the magnetic dipole hyperfine factor A and the electric quadrupole factor B. It turns out that the ab initio calculation can not capture the core polarization of the 2s shell. It introduces an error that is higher than the Hartree-Fock approximation. However, the detailed correlations being observed suggest the introduction of a wrong correlation orbital due to the algorithm being used. Neglecting this orbital leads to good agreement with 2% deviation from the experimental values for the A factors.     

A Mössbauer effect study of the bonding in several organoiron carbonyl clusters

After a brief review of the applications of the Mössbauer effect to cyclopentadienyl containing compounds, the chemistry and spectral properties of the various iron carbonyl complexes are described. The electronic properties of a series of trinuclear and tetranuclear organoiron clusters have been investigated through Fenske-Hall self-consistent field molecular orbital calculations, and the results are compared with the Mössbauer effect isomer shifts. A linear correlation is found between the Slater effective nuclear charge, as calculated from the Fenske-Hall partial orbital occupancy factors, and the isomer shift. In these compounds the 4s orbital populations are rather constant. However, thecis andtrans isomers of [CpFe(CO)₂]₂ have a significantly lower 4s orbital populations. In this case, the reduced 4s population must be accounted for by adding it to the effective nuclear charge to obtain a good correlation with the isomer shift.     

Remarks on the signs of g factors in atomic and molecular Zeeman spectroscopy

This paper draws attention to the advantages that would be obtained by adopting a new convention for the sign of g factors that would make the g factor for electron spin a negative quantity (g ≈ ?2), rather than a positive quantity as generally adopted at present. The editors are aware that the proposal made in this paper concerning the conventional sign of the g factor for electron spin will be seen by some readers as controversial. We have nonetheless agreed to publish this paper in the hope that it will stimulate discussion. The editors would welcome comments on this proposal in the form of short papers, which they will then be happy to consider for publication together at a later date.

Various magnetic moments, associated with rotational, vibrational, nuclear spin, electron orbital and electron spin angular momenta, can contribute to the Zeeman effect in atoms and molecules. They are considered in this paper in the context of the effective Hamiltonian where relativistic and other corrections as well as the effects of mixing with other electronic states are absorbed in appropriate g factors. In spherically symmetric systems, the magnetic dipole moment arising from a specific angular momentum can be written as the product of three factors: the nuclear or Bohr magneton (which is positive), the g factor (which may be positive or negative), and the corresponding angular momentum (which is a vector). A convention is discussed, in which the sign of the g factor is positive when the dipole moment is parallel to its angular momentum and negative when it is antiparallel. This would have the advantage that it could be applied consistently in any situation. Such a choice would require the g factors for the electron orbital and electron spin angular momenta to be negative. This concept can easily be extended to the case of a general molecule where the relation between the dipole and angular momentum vectors has tensorial character.     

Split-shell molecular orbital calculations on the diatomic alkali metal molecules

Absolute g-tensor calculations for planar hydrocarbon and for non-planar phenyl substituted hydrocarbon radicals are reported. The relevant interactions determining g are discussed. Calculations are performed on the basis of a second-order perturbation expansion. The electronic wavefunctions are obtained from a simplified version of Hoffmann's extended Hückel model (SEH), where all valence electrons are taken into account explicitly. For planar systems the observed linear dependence of g on the energy of the half filled π orbital is well reproduced. A qualitative analysis of this dependence, making restrictive assumptions about the σ electrons, was given earlier by Stone. The calculations for non-planar model systems reproduce the g-factor anomalies which are observed for highly twisted phenyl substituted hydrocarbon radicals. The results show the necessity of direct π-σ mixing and are consistent with recent investigations of the proton hyperfine couplings in such systems.     

A note on RF photocathode guns triggered by synchrotron light

In this note we explore the conditions under which synchrotron radiation can be used to trigger a photocathode gun. We show that such a solution offers in principle the possibility of operating with a pulsed electron beam filling all the buckets of the accelerating radio frequency. Some comments on the e-beam characteristics are also presented.     

Blocking of coupling to the 0<Subscript>2</Subscript><Superscript>+</Superscript> excitation in <Superscript>154</Superscript>Gd by the [505]11/2<Superscript>-</Superscript> neutron in <Superscript>155</Superscript>Gd

The concept that the first excited 0⁺ states in N = 90 nuclei are not a b \beta -vibration but a second vacuum formed by the combination of the quadrupole pairing force and the low density of oblate orbitals near the Fermi surface is supported by the blocking of this collective mode in ¹⁵⁴Gd from coupling to the [505]11/2^- single-particle quasi-neutron orbital in ¹⁵⁵Gd . The coupling of this orbital to the 2⁺ g \gamma -vibration in ¹⁵⁴Gd is observed since this coupling is not Pauli-blocked.     

Theoretical considerations on the cold nuclear fusion in condensed matter

Summary This paper shows that a pseudomesic molecule with two negative quasi-particles of few electron masses could give rise to cold fusion rates comparable with those recently observed. It is also shown that such a condition can be easily reached in Pd-D _x , withx>1 via an 1s-4d orbital hybridization. When these two bands are coupled, electrons involved in the Pd-D-D bonds could have effective mass as large as about 20m _e. This result can explain the observed fusion rates in condensed matter. CISE S.p.A., Tecnologie Innovative, Division of Materials and Technologies     

The all configuration mean energy multiconfiguration self-consistent-field method. I. Equal configuration weights

ABSTRACT

The All Configuration Mean Energy (ACME) conditions are a special case of state averaging for Multiconfigurational Self-Consistent-Field (MCSCF) orbital optimisation. The method is formulated using the Graphical Unitary Group Approach (GUGA) in which the Configuration State Function (CSF) basis is represented as walks within a Shavitt graph. This graphical formulation leads to efficient recursive algorithms for the energy and reduced density matrices (RDM) that are independent of the CSF dimension and that scale only as O(n²) where n is the number of occupied orbitals. The Hamiltonian matrix diagonalization step is obviated and the CSF expansion coefficients are neither referenced nor required during the orbital optimisation. This allows MCSCF orbital optimisation to be performed for essentially unlimited numbers of active orbitals and arbitrarily large CSF expansions. The discussion includes various types of CSF expansion spaces, the partitioning of the essential and redundant orbital optimisation parameters, the computation of the spin-density, and the formulation of state-specific analytic gradients and nonadiabatic coupling for high-level electronic structure methods that use the ACME MCSCF orbitals.     

A generic procedure for determining atomic LS spectral terms and their LS eigenfunctions

This paper develops a Fortran code which is capable to construct the simplest LS eigenfunctions for desired symmetry and determine all permitted atomic LS spectral terms under a given orbital occupancy by implementing and extending the Schaefer and Harris method. Examples (in some cases the most complete set to date) of multiple spectroscopic terms of LS coupling of atomic states for both non-equivalent and equivalent electronic configurations are given. It also corrects a few observed errors from the recent literature.     

Symmetry breaking induced by a magnetic field in a quasi-two-dimensional d-wave superconductor

A model of quasi-two-dimensional d-wave superconductor, with strong nesting properties of the Fermi surface is considered. The orbital effect of a moderate magnetic field applied perpendicularly to the conducting planes is studied in the mean field approximation. It is shown that the field can induce a time reversal symmetry breaking SDW order coexisting with the superconducting order and can open a gap over the whole Fermi surface. The anomalies recently observed in the heat conductivity in might be ascribed to this effect. Received 7 May 1999 and Received in final form 13 August 1999     

A model of resonant Raman scattering via magnetic exciton in ferromagnetic phase

A semi-localized magneticd exciton model is proposed to explain the strong magnetic field dependence of the resonant Raman scattering observed in Eu-chalcogenides in ferro-magnetic phase. Choosing, in comparison with magneto-optical experiment, a single intermediate energy level in which all the spin and orbital angular momenta couple parallel, the observed frequency-, polarization- and magnetic field dependences are explained quantitatively in molecular field approximation. The discrepancy in the temperature dependence is discussed in terms of the short range order and the neglected intermediate energy levels.     

Visualization of deficiencies in approximate molecular wave functions: the orbital amplitude difference function for the matrix Hartree-Fock description of the ground state of the boron fluoride molecule

The orbital amplitude difference function is used to assess the quality of Hartree–Fock orbitals obtained by invoking the algebraic approximation for the BF ground-state. Systematic sequences of even-tempered, spherical-harmonic Gaussian-type basis functions are used to generate orbitals for which the corresponding total Hartree–Fock energy approaches the 1 μE _h level of accuracy. Exact orbitals are obtained from finite difference calculations using a grid based on spheroidal coordinates. The finite basis set approximations for the orbital are discretized. The accuracy of the discretization is assessed. For each occupied orbital a discretized representation of the orbital amplitude difference function is generated and analysed.     

Electron density in Si2 and Cl2

Self consistent field-Xα molecular orbital calculations have been performed for Si₂ and Cl₂ using both the scattered-wave (SW) and LCAO discrete-variational (DV) versions of the method. For Si₂ an SW calculation including f partial waves yields orbital densities in good agreement with those from methods which do not involve the muffin-tin approximation for the potential. The present results afford a further comparison relevant to the recent discussion (see, M. Schlüter et al. [9]) of the relative accuracy of various pseudocharge densities compared with real charge densities. The deformation density from the Xα-SW calculation is in good agreement with that from the DV-Xα method and also with that from the linear muffin tin orbital method (J. Harris and R. O. Jones [8]). Differences between the valence electron distribution which is usually discussed in connection with pseudopotential schemes, and the density distribution including the 2s and 2p core electrons are delineated. For Cl₂, the Xα-SW deformation density shows positive lobes along lines through the atoms perpendicular to the bond axis, is negative for most of the area between the atoms and also shows negative lobes behind the atoms. This deformation map is in good qualitative agreement with the DV-Xα map and also with recent ab initio results with the exception of a small region at the centre of the bond in which the DV-Xα and ab initio results show an excess of electrons compared with the promolecule whereas the Xα-SW results show a deficiency. Comparisons with X-ray results on solid chlorine are inconclusive so that experimental electron scattering data on gas phase chlorine will be required to resolve this difference.     

Hawking radiation received at infinity in higher dimensional Reissner-Nordstr?m black hole spacetimes

In this study, we investigate the Hawking radiation in higher dimensional Reissner-Nordstr?m black holes as received by an observer located at infinity. The frequency-dependent transmission rates, which deform the thermal radiation emitted in the vicinity of the black hole horizon, are evaluated numerically. In addition to those in four-dimensional spacetime, the calculations are extended to higher dimensional Reissner-Nordstr?m metrics, and the results are observed to be sensitive to the spacetime dimension to an extent. Generally, we observe that the transmission coefficient practically vanishes when the frequency of the emitted particle approaches zero. It increases with frequency and eventually saturates to a certain value. For four-dimensional spacetime, the above result is demonstrated to be mostly independent of the metric's parameter and the orbital quantum number of the particle, when the location of the event horizon, \begin{document}$ r_h$\end{document}, and the product of the charges of the black hole and the particle qQ are known. However, for higher-dimensional scenarios, the convergence becomes more gradual. Moreover, the difference between states with different orbital quantum numbers is observed to be more significant. As the magnitude of the product of charges qQ becomes more significant, the transmission coefficient exceeds 1. In other words, the resultant spectral flux is amplified, which results in an accelerated process of black hole evaporation. The relationship of the calculated outgoing transmission coefficient with existing results on the greybody factor is discussed.     

Orbital anisotropy of Kondo ions

The striking differences which are often observed in the behaviour of unstable ions with the same valence can be traced to different orbital splittings. This suggestion is discussed in terms of a degenerate Anderson model which is treated in the single ion non-crossing approximation (NCA). Using analytical methods to solve the NCA equations of the anisotropic model the parametrization of the theory is made transparent and the numerical solution of the NCA atT=0 is simplified considerably. The influence of a low ground state degeneracy of the magnetic impurity on the drop of the Kondo temperature is emphasized. Numerical results for the NCA equations are given for a cerium impurity with either a doublet or a quartet ground state. Comparison with the mean field solution of the anisotropic model is made.This work was supported by the Deutsche Forschungsgemeinschaft through SFB 125 (Aachen-Jülich-Köln)