The p-40Ca and n-40Ca mean fields from the iterative moment approach

The real part V(r; E) of the p-⁴⁰Ca and n-⁴⁰Ca mean fields is extrapolated from positive towards negative energies by means of the iterative moment approach, which incorporates the dispersion relation between the real and imaginary parts of the mean field. The potential V(r; E) is the sum of a Hartree-Fock type component V^HF, (r; E) and a dispersive correction δV(r; E); the latter is due to the coupling of the nucleon to excitations of the ⁴⁰Ca core. The potentials V(r; E) and V_HF(r; E) are assumed to have Woods-Saxon shapes. The calculations are first carried out in the framework of the original version of the iterative moment approach, in which both the depth and the radius of the Hartree-Fock type contribution depend upon energy, while its diffuseness is constant and equal to that of V(r; E). The corresponding extrapolation towards negative energies is somewhat sensitive to the detailed parametrization of the energy dependence of the imaginary part of the mean field, which is the main input of the calculation. Moreover, the radius of the calculated Hartree-Fock type potential then increases with energy, in contrast to previous findings in ²⁰⁸Pb and ⁸⁹Y. A new version of the iterative moment approach is thus developed in which the radial shape of the Hartree-Fock type potential is independent of energy; the justification of this constraint is discussed. The diffuseness of the potential V(r; E) is assumed to be constant and equal to that of V_HF(r; E). The potential calculated from this new version is in good agreement with the real part of phenomenological optical-model potentials and also yields good agreement with the single-particle energies in the two valence shells. Two types of energy dependence are considered for the depth U_HF(E) of the Hartree-Fock type component, namely a linear and an exponential form. The linear approximation is more satisfactory for large negative energies (E < −30 MeV) while the exponential form is better for large positive energies (E > 50 MeV). This is explained by relating the energy dependence of U_HF(E) to the nonlocality of the microscopic Hartree-Fock type component. Near the Fermi energy the effective mass presents a pronounced peak at the potential surface. This is due to the coupling to surface excitations of the core and reflects the energy dependence of the potential radius. The absolute spectroscopic factors of low-lying single-particle excitations in ³⁹Ca, ⁴¹Ca, ³⁹K and ⁴¹Sc are found to be close to 0.8. The calculated p-⁴⁰Ca and n-⁴⁰Ca potentials are strikingly similar, although the two calculations have been performed entirely independently. The two potentials can be related to one another by introducing a Coulomb energy shift. Attention is drawn to the fact that the extrapolated energy dependence of the real part of the mean field at large positive energy sensitively depends upon the assumed behaviour of the imaginary part at large negative energy. Yet another version of the iterative moment approach is introduced, in which the radial shape of the HF-type component is independent of energy while both the radius and the diffuseness of the full potential V(r; E) depend upon E. This model indicates that the accuracy of the available empirical data is probably not sufficient to draw reliable conclusions on the energy dependence of the diffuseness of V(r; E).     

On the normalization of the Gamov resonant wave function in the configuration space

The regularization of the normalization integral for the resonant wave function, proposed by Zeldovich, is valid only when |Req _res| > |Imq _res|. A new normalization procedure is proposed and implemented, which is valid when this condition fails. First, an arbitrarily normalized vertex function g(k) is calculated using the formula with the potential V(r) in the integrand. This Fourier integral converges for a potential with the asymptotics V(r) → constr ^?n exp(?μr) if |Imq _res| < μ/2. Then the function g(k) is normalized using the generalized normalization rule, which is independent of the resonance pole position. The proposed method is approved by the example of calculation for a virtual triton.     

States on the current algebra

We introduce the field algebra Σ$\text{D}$(M;ⁿ?ⁿ$\text{g}$) associated with the current algebra $\text{D}$_r(M;$\text{g}$) for the Lie algebra $\text{g}$ over physical space M. The Heisenberg magnet model is generalized to this continuum. It is shown that the Hamiltonian can be given meaning as implementing a derivation of the field algebra in certain representations.We introduce new representations of the current algebra. For example, if G = SU(2), a representation in L²(R³)?³ is [σ(?)F]^j = ε^jkl?_kψ_l for (?_k) = ? in $\text{D}$_r(M;$\text{g}$)(ψ_l = F. This has cyclic subrepresentations with prime parts.     

Eigenvalues, eigenfunctions, and surface states in finite periodic systems

Using a simple approach that requires neither the Bloch functions nor the reciprocal lattice, new, compact, and rigorous analytical formulas are derived for an accurate evaluation of resonant energies, resonant states, energy eigenvalues and eigenfunctions of open and bounded n-cell periodic systems with arbitrary 1D potential shapes, provided the single cell transfer matrix is given. These formulas are applied to obtain the energy spectra and wave functions of a number of simple but representative open and bounded superlattices. We solve the fine structure in bands and exhibit unambiguously that the true eigenfunctions do no not fulfill the periodicity property |Ψ_μ,ν (z + l_c)|² = |Ψ_μ,ν (z)|², with l_c the single cell length. We show that the well known surface states and surface energy levels come out naturally. We analyze the surface repulsion effect and calculate exactly the surface energy levels for different potential discontinuities an the ends.     

Über eine Näherung für Gitterelektronen in äußeren Feldern

The Hamilton operator of an electron in a periodic lattice potential under influence of external electric and magnetic fields with potentialsV(r) andA(r) resp. is often replaced by an approximate operatorW ⁰ (?i?+A(r))+V(r) for one single energy bandW ⁰(k) which means a renormalization of the kinetic energy by the lattice. The validity of this replacement is examined and the magnitude of its error is roughly estimated. Neglecting other bands one obtains an error term proportional to the derivative of the electric field strengthF, if one takes a suitable position of the “raster” of the replacement operator, and to the square of the magnetic field strengthB resp. The decoupling from the other energy bands leads to error terms proportionalF ² andB ² resp. which however in the general case increase rapidly in the vicinity of overlapping energy bands.     

Change in the shape of a symmetric light pulse passing through a quantum well

A theory for the response of a 2D two-level system to irradiation by a symmetric light pulse is developed. Under certain conditions, such an electron system approximates an ideal solitary quantum well in a zero field or a strong magnetic field H perpendicular to the plane of the well. One of the energy levels is the ground state of the system, while the other is a discrete excited state with energy ?ω₀, which may be an exciton level for H=0 or any level in a strong magnetic field. It is assumed that the effect of other energy levels and the interaction of light with the lattice can be ignored. General formulas are derived for the time dependence of the dimensionless “coefficients” of the reflection ?(t), absorption A(t), and transmission ?(t) for a symmetric light pulse. It is shown that the ?(t), A(t), and ?(t) time dependences have singular points of three types. At points t ₀ of the first type, A(t ₀)=T(t ₀)=0 and total reflection takes place. It is shown that for γ_r?γ, where γ_r and γ are the radiative and nonradiative reciprocal lifetimes, respectively, for the upper energy level of the two-level system, the amplitude and shape of the transmitted pulse can change significantly under the resonance ω_l=ω₀. In the case of a long pulse, when γ_l<γ_r, the pulse is reflected almost completely. (The quantity γ_l characterizes the duration of the exciting pulse.) In the case of an intermediate pulse duration γ_l?γ_r, the reflection, absorption, and transmission are comparable in value and the shape of the transmitted pulse differs considerably from the shape of the exciting pulse: the transmitted pulse has two peaks due to the existence of the point t ₀ of total reflection, at which the transmission is zero. If the carrier frequency ω_l of light differs from the resonance frequency ω₀, the oscillating ?(t), A(t), and ?(t) time dependences are observed at the frequency Δω=ωl?ω₀. Oscillations can be observed most conveniently for Δω?γ_l. The position of the singular points of total absorption, reflection, and transparency is studied for the case when ω_l differs from the resonance frequency.     

Electric field properties at cationic sites in normal, incommensurate and commensurate K2ZnCl4 crystals

The local electric properties at K and Zn sites in the normal, incommensurate and commensurate phases of K₂ZnCl₄, as derived from a numerical computation of the lattice contributions to the electric potential V(r), electric field intensityE(r) and electric field gradient tensorV _αβ(r) are reported. The numerical data obtained at each cationic position were correlated with the experimental³⁹K NMR, Cu²⁺ and Mn²⁺ EPR and⁵⁷Fe Mössbauer results in pure and doped K₂ZnCl₄. A proportionality between crystal field and zero-field splitting was taken into account for Mn²⁺, whereas for K⁺, Cu²⁺ and Fe³⁺ ions the electric field gradient is directly related to the crystal field parameter. By this comparison, on computations done in the ionic fractional charge and relaxed lattice approximations, the insertion of probe-species of iron, copper and manganese ions on off-center Zn sites is proposed. The³⁹K electric field gradient tensor calculations in the incommensurate phase fit well with the NMR data reported recently.     

Screening of charge in a semiinfinite electron gas

Within linear response and the self-consistent field approximation an equation for the screening of a chargee ^iwt δ(r?r ₀),r ₀=(0, 0,z ₀) by an electrongas confined to the half-spacez>0 is derived. From this 3 cases are discussed: 1. Application to a homogeneous electron gas bounded by an infinite potential. 2. Thomas-Fermi approximation. 3. Image potential approximation.     

A theorem on the order of levels in confining potentials

We prove that in a two-body, non-relativistic system interacting via a potential V = ?g²/r + V_c(r), where V_c is a confining potential non-singular at the origin, the 2S level is above the 2P level if V_c satisfies the following sufficient condition: This covers the well-known cases of linear potentials or harmonic oscillator potentials, which were considered in charmonium models, but also more generally, for instance, V_c(r) = r^α, α >0.     

Probing spatial correlations in the inhomogeneous glassy state of the cuprates by Cu NMR

We discuss the crossover of the form of the Cu Nuclear magnetic resonance (NMR) spin echo decay at the onset of Cu wipeout in lanthanum cuprates. Experimentally, the echo decay undergoes a crossover from Gaussian to exponential form below the temperature where the Cu NMR intensity drops. The wipeout and the change in behavior both arise because the nuclei experience spatially inhomogeneous spin fluctuations at low temperatures. We argue that regions where the spin fluctuations remain fast are localized on length scales of order 1-2 lattice spacings. The inhomogeneity is characterized by the local activation energy E_a(r); we estimate the functional form of E_a(r) for points where E_a>(r)∼0.     

Many-atom interactions in the theory of higher order elastic moduli: A general theory

The total potential energy of a crystal U({r _ik }) as a function of the vectors r _ik connecting centers of equilibrium positions of the ith and kth atoms is assumed to be represented as a sum of irreducible interaction energies in clusters containing pairs, triples, and quadruples of atoms located in sites of the crystal lattice A2: U({r _ik }) ≡ Σ _N=1 ⁴ E _N ({r _ik }). The curly brackets denote the “entire set.” A complete set of invariants {I _j ({r _ik })} _N , which determine the energy of each individual cluster as a function of the vectors connecting centers of equilibrium positions of atoms in the cluster E _N ({r _ik }) ≡ E _N ({I _j ({r _ik })} _N ), is obtained from symmetry considerations. The vectors r _ik are represented in the form of an expansion in the basis of the Bravais lattice. This makes it possible to represent the invariants {I _j ({r _ik })} _N in the form of polynomials of integers multiplied by τ ₂ ^m . Here, τ₂ is one-half of the edge of the unit cell in the A2 structure and m is a constant determined by the model of interaction energy in pairs, triples, and quadruples of atoms. The model interaction potential between atoms in the form of a sum of the Lennard-Jones interaction potential and similarly constructed interaction potentials of triples and quadruples of atoms is considered as an example. Within this model, analytical expressions for second-order and third-order elastic moduli of crystals with the A2 structure are obtained.     

Sums of products of Coulomb wave function over degenerate states

The sums of products of Coulomb wave function over degenerate states are expressed in terms of quadratic forms that depend on the wave function of only one state with zero orbital angular momentum l = m = 0. These sums are encountered in many fields in the physics of atoms and molecules, for example, in investigations of the perturbation of degenerate atomic energy levels of a small potential well, a delta-function potential. The sums were found in an investigation of the limit of the Coulomb Green’s function G(r, r′, E), where the energy parameter E approaches an atomic energy level: E → E _n , E _n = ?Z ²/2n ². The Green’s function found by L. Hostler and R. Pratt in 1963 was used. The result obtained is a consequence of the degeneracy of the Coulomb energy levels, which in turn is due to the four-dimensional symmetry of the Coulomb problem.     

Ab initio SCF-Cl studies on the large amplitude bending motion of the water molecule: Rigid,semirigid, and nonrigid bender models for the Hamiltonian

Self-Consistent Field (SCF) and Configuration Interaction (CI) studies are performed on the bending mode of the water molecule using a double zeta plus polarization basis set. The ab initio points are fitted to a three-parameter double minimum potential consisting of a quadratic plus Lorentzian terms. The vibration-rotation energies are then evaluated using the large amplitude Hamiltonian developed by P. R. Bunker and co-workers at various levels of approximations. It is found that the calculated frequencies improve significantly as one proceeds from approximate H_b⁰⁰(ρ) to rigid bender H_b⁰(ρ) [P. R. Bunker and J. M. R. Stone, J. Mol. Spectrosc.41, 310–332 (1972)] to semirigid bender H_b⁰(r, ρ) [P. R. Bunker and P. M. Landsberg, J. Mol. Spectrosc.67, 374–385 (1977)] Hamiltonian. With H_b⁰(r, ρ), the ab initio calculated bending frequency ν₂ differs from the observed value (1595 cm^?1) by 30 cm^?1 and the barrier height is 12 229 cm^?1. It is also shown that ν₂ and its first four overtones are better calculated by 45–98 cm^?1 when the ab initio potential is used directly instead of the three-parameter analytic potential fitted to ab initio data. Finally, rotation bending energy levels are calculated for v₂ ≤ 3 and J ≤ 10 on the basis of a nonrigid bender Hamiltonian of A. R. Hoy and P. R. Bunker [J. Mol. Spectrosc.74, 1–8 (1979)], using the ab initio quadratic force field of P. Hennig, W. P. Kraemer, G. H. F. Diercksen, and G. Strey, [Theor. Chim. Acta47, 233–248 (1978)]. These results show that the accuracy of calculated force constants and frequencies is critically dependent not only on the size of the basis set but also on the number and spacing of the ab initio points used to derive the force field.     

Resonant dislocation motion in NaCl crystals in the EPR scheme in the Earth’s magnetic field with pulsed pumping

Resonant dislocation motions in NaCl(Ca) crystals under the simultaneous action of the Earth’s magnetic field B _Earth (～66 μT) and a pulsed pump field $\tilde B$ of sufficient amplitude $\tilde B_m $ and certain duration τ have been detected and studied. The measured dislocation path peaks l(τ) have a maximum at τ = τ _r ≈ 0.53 μs. The resonance criterion has been found to be the ordinary EPR condition in which the g-factor is close to 2 and the optimum inverse pulse duration τ _r ^?1 is used instead of the harmonic pump field frequency ν _r . The largest peak l(τ) height is reached at mutually orthogonal dislocation (L) and magnetic field (B _Earth and $\tilde B$ ) orientations. Pulsed field rotation to the position $\tilde B$ ‖ B _Earth significantly decreases but does not “kill” the effect. For dislocations parallel to the Earth’s field (L ‖ B _Earth), the resonance almost disappears even at $\tilde B$ ⊥ B _Earth. In the optimum geometry of experiments, as the pump field amplitude $\tilde B_m $ decreases from 17.6 to 10 μT, the path peak height l _r = l(τ _r ) decreases only by 7.5%, remaining at the level of l _r ～ 10² μm, and at a $\tilde B_m $ further fall-off to 4 μT, it rapidly decreases to background values. In this case, the relative density of mobile dislocations similarly decreases from ～90 to 40%. Possible physical mechanisms of the observed effect have been discussed.     

Phase stability and site preference of Sm(Fe,T)12

The structure of intermetallics Sm(Fe,T)₁₂ is analyzed via a quasi-ab initio pair potentials Φ_Fe–Fe(r), Φ_Sm–Fe(r), Φ_Sm–Sm(r), Φ_Sm–T(r), Φ_Fe–T(r) and Φ_T–T(r). The calculation results show that each of Cr, V, Mo and Ti significantly decreases the cohesive energy of Sm(Fe,T)₁₂, and thus stabilizes its structure of ThMn₁₂. The calculated lattice constants coincide quite well with experimental values. The sequence of site preference occupation is 8i, 8j and 8f, with the 8i occupation corresponding to the greatest energy decrease. The calculated results also show that each of Co, Cu, Ni and Sc does not stabilize the system with the structure of ThMn₁₂. The calculated crystal structure can recover after either an overall wide-range macro-deformation or atomic random motion, demonstrating that an Sm–Fe–T system has the stable structure of ThMn₁₂. The crystal space group remaining consistent at different temperatures is also shown in this paper. All of the results verify that the first principle potentials based on the lattice inversion technique are effective.     

Inverse solutions to the inelastic scattering problem

Exact inverse solutions to the integral equation $\text{φ(r}{}_{\mathrm{s}}\text{|r}{}_0\text{, k) = ?}{}_{\mathrm{D}}{}^3\text{f (r, ω)g(r|r}{}_0\text{, k)g(r|r, k)d}{}^3\text{r}$, where g(r|r_j, k); j = 0 or s is the free space Green function, are derived in plane and cylindrical coordinates for fixed ω. These solutions allow an inelastic scattering potential f(r, ω) which is of compact support r ? $\text{D}$³ to be recovered from scattering data collected over the surfaces of a plane and cylinder respectively.     

On the temperature behavior of second sound and Poiseuille flow

The linearized Peierls equation for the phonon densityN (k λ,r t) is solved by replacing the collision operator in the subspace orthogonal to the collision invariants byk-dependent relaxation rates. For the normal process relaxation time the behaviorτ _N (k λ)∝|k|^?p for smallk is assumed. Taking into account thisk-dependence ofτ _N explicitly and avoiding an expansion with respect toΩτ _N (kλ) before performing the necessary integration overk yields new, non-analytic, terms in the hydrodynamic equations describing second sound and Poiseuille flow. It is shown that this may lead to a temperature dependence of second sound damping and thermal conductivity in the Poiseuille flow region differing from the usual theoretical predictions and in better agreement with experiments.     

Nuclear matter approach to the heavy-ion optical potential: (II). Imaginary part

The heavy-ion optical potentials are constructed in a nuclear matter approach, for the ¹⁶O + ¹⁶O, ⁴⁰Ca + ¹⁶O and ⁴⁰Ca + ⁴⁰Ca elastic scattering at the incident energies per nucleon E^lab/A ? 45 MeV. The energy density formalism is employed assuming that the complex energy density of colliding heavy ions is a functional of the nucleon density ?(r), the intrinsic kinetic energy density τ⁽²⁾(r) and the average momentum of relative motion per nucleon K_r(≦ 1.5 fm^?1). The complex energy density is numerically evaluated for the two units of colliding nuclear matter with the same values of ρ, τ⁽²⁾ and K_r. The Bethe-Goldstone equation is solved for the corresponding Fermi distribution in momentum space using the Reid soft-core interaction. The “self-consistent” single-particle potential for unoccupied states which is continuous at the Fermi surface plays a crucial role to produce the imaginary part. It is found that the calculated optical potentials become more attractive and absorptive with increasing incident energy. The elastic scattering and the reaction cross sections are in fair agreement with the experimental data.     

Approach to Equilibrium for a Class of Random Quantum Models of Infinite Range

We consider random generalizations of a quantum model of infinite range introduced by Emch and Radin. The generalizations allow a neat extension from the class l ₁ of absolutely summable lattice potentials to the optimal class l ₂ of square summable potentials first considered by Khanin and Sinai and generalised by van Enter and van Hemmen. The approach to equilibrium in the case of a Gaussian distribution is proved to be faster than for a Bernoulli distribution for both short-range and long-range lattice potentials. While exponential decay to equilibrium is excluded in the nonrandom l ₁ case, it is proved to occur for both short and long range potentials for Gaussian distributions, and for potentials of class l ₂ in the Bernoulli case. Open problems are discussed.