Comprehensive study of the correlations that exist among the members of the [n]cyclacene series and the Möbius[n]cyclacene series

Cyclacenes are the smallest substructures of carbon nanotubes used in modelling studies. The systematics that exists between Hückel molecular orbital eigenvalues and eigenvectors of cyclacenes are delineated. This study of cyclacenes combines the interconnection of concepts of complementarity theorem, characteristic and matching polynomial recursion equations, embedding, greater than twofold symmetry and doubly degenerate eigenvalues, open-shell singlet character, and pairing theorem. Proof that cyclacenes have more open-shell (diradical) character than do polyacenes is also provided by the sum total of this work. Mirror-plane scission of even-ring cyclacenes gives linear polyacene fragments. This shows that the properties of the successor linear polyacene must be contained in the precursor cyclacene. Corresponding Möbius[n]cyclacene isomers display contrasting and unusual comparative properties. A partial list of contrasting properties include alternant (cyclacenes) versus nonalternant (Möbius[n]cyclacene) polyenes, presence of Hamiltonian circuits in Möbius[n]cyclacene and presence of oscillatory electronic properties in cyclacenes.     

Reaching for [6]n SiC‐cyclacenes and [6]n SiC‐acenes: A DFT approach

Density functional theory (DFT) calculations introduced triplet ground states for [6]_n SiC‐cyclacenes and ‐acenes with alternate silabenzene rings including silicon atoms in 2 opposite edges (n = 6, 8, 10, 12). The singlet‐triplet energy gap (ΔE_(S‐T)), binding energy per atom (BE/n), and NBO calculation with very small band gap (ΔE_LUMO‐HOMO) confirmed the triplet ground states. In contrast to polyacenes, the singlet [6]_n SiC‐cyclacenes displayed more stability improvement than triplets, through n increasing. This may open the way for synthesis of larger stable [6]_n SiC‐cyclacenes. The ΔE_(S‐T), BE/n, and the strain energy through homodesmic equations indicated more stability for larger [6]_n SiC‐cyclacenes, which was more noticeable in singlet states. Cyclacenes and acenes with high conductivity and full point charge were introduced as suitable candidates for hydrogen storage.     

Effect of the velocity-dependent potentials on the energy eigenvalues of the Morse potential

We investigate the effect of the isotropic velocity-dependent potentials on the bound state energy eigenvalues of the Morse potential for any quantum states. When the velocity-dependent term is used as a constant parameter, ρ(r) = ρ ₀, the energy eigenvalues can be obtained analytically by using the Pekeris approximation. When the velocity-dependent term is considered as an harmonic oscillator type, ρ(r) = ρ ₀ r ², we show how to obtain the energy eigenvalues of the Morse potential without any approximation for any n and ℓ quantum states by using numerical calculations. The calculations have been performed for different energy eigenvalues and different numerical values of ρ ₀, in order to show the contribution of the velocity-dependent potential on the energy eigenvalues of the Morse potential.     

Power series expansions of quantum-mechanical potential surfaces

Power series expansions of quantum-mechanical potential surfaces for H₂O and LiH₂ are generated using conventional valence displacement coordinates and alternative distance [(r-r _e)/r] and angle [(sin (θ/2) — sin (θ_e/2))/sin (θ_e/2)] variables. Power series in the new variables are demonstrated to be superior in terms of the quality of the fit to the energygeometry data, predicted equilibrium geometry and energy, and stability of expansion coefficients.     

Spectra of Random Hermitian Matrices with a Small-Rank External Source: The Critical and Near-Critical Regimes

Random Hermitian matrices are used to model complex systems without time-reversal invariance. Adding an external source to the model can have the effect of shifting some of the matrix eigenvalues, which corresponds to shifting some of the energy levels of the physical system. We consider the case when the n×n external source matrix has two distinct real eigenvalues: a with multiplicity r and zero with multiplicity n−r. For a Gaussian potential, it was shown by Péché (Probab. Theory Relat. Fields 134:127–173, 2006) that when r is fixed or grows sufficiently slowly with n (a small-rank source), r eigenvalues are expected to exit the main bulk for |a| large enough. Furthermore, at the critical value of a when the outliers are at the edge of a band, the eigenvalues at the edge are described by the r-Airy kernel. We establish the universality of the r-Airy kernel for a general class of analytic potentials for r=O(n^g)r=\mathcal{O}(n^{\gamma}) for 0≤γ<1/12.     

Complex energy spectra in reggeon quantum mechanics with cubic plus generalized quartic interactions

We investigate the energy eigenvalue spectra in reggeon quantum mechanics when the hamiltonian contains (non-hermitian) cubic, symmetric quartic and asymmetric quartic interactions. We describe two new methods for finding eigenvalues numerically. When the asymmetric quartic coupling is zero, the energy eigenvalues cross the vacuum state sequentially as predicted by Bronzan as long as r?0.7. For r?0.7 the energy eigenvalues above the ground state pinch together pairwise above the energy axis, leaving the ground state to oscillate about the vacuum. The addition of an asymmetric quartic term appears to dilute the effects produced by increasing the cubic coupling strength. Quantitative graphs of the functional dependence of the eigenvalues on the parameter are given. An alternative derivation of Bronzan's formula for vanishing eigenvalues is given in the appendix.     

Note on the correlation energy of an electron gas

The residual ring diagram contribution which is due to the use of approximate eigenvalues and a momentum cutoff is evaluated and the terms of orderr _s in the correlation energy are given explicitly. The result is exact to orderr _s within neglect of the third order exchange contribution and improves the results of Du Bois, and Carr and Maradudin. The correlation energy plotted againstr _s connects rather smoothly to the low density results obtained recently by Stevens and Pokrant based on an entirely different variational method.This work was supported by the National Science Foundation     

Local Semicircle Law and Complete Delocalization for Wigner Random Matrices

We consider N × N Hermitian random matrices with independent identical distributed entries. The matrix is normalized so that the average spacing between consecutive eigenvalues is of order 1/N. Under suitable assumptions on the distribution of the single matrix element, we prove that, away from the spectral edges, the density of eigenvalues concentrates around the Wigner semicircle law on energy scales . Up to the logarithmic factor, this is the smallest energy scale for which the semicircle law may be valid. We also prove that for all eigenvalues away from the spectral edges, the ℓ ^∞-norm of the corresponding eigenvectors is of order O(N ^−1/2), modulo logarithmic corrections. The upper bound O(N ^−1/2) implies that every eigenvector is completely delocalized, i.e., the maximum size of the components of the eigenvector is of the same order as their average size. In the Appendix, we include a lemma by J. Bourgain which removes one of our assumptions on the distribution of the matrix elements. Supported by Sofja-Kovalevskaya Award of the Humboldt Foundation. On leave from Cambridge University, UK. Partially supported by NSF grant DMS-0602038.     

Eigenvalues of graphs with twofold symmetry

There are many cases in which the spectrum of a graph contains the complete spectrum of a smaller graph. The larger (composite) graph and the smaller (component) graph are said to be subspectral. It is shown here that whenever a composite graph G has a twofold symmetry operation which defines two equivalent sets of vertices r and s, it is possible to construct two subspectral components G ₊ and G _-, whose eigenvalues, taken jointly, comprise the full spectrum of G. The following rules are given for constructing the components. (1) Draw the r set of vertices and all the edges connecting the members of the set. Then examine in G the vertices through which r and s are connected (the so-called bridging vertices). (2) If a bridging vertex r ₁ is connected to its symmetry-equivalent partner s ₁, then r ₁ is weighted +1 in G ₊ and -1 in G _-. (3) If r ₁ is connected to a vertex s ₂ which is symmetry-equivalent to a second bridging vertex r ₂ in r, then the weight of the edge between r ₁ and r ₂ in G (+1 if they are connected, zero if they are not) is increased by one unit in G ₊ and decreased by one unit in G _-. The derivation of these rules is shown, and the relationship between the spectrum of G and the spectra of G ₊ and G _- is explained in terms of the symmetry properties of the adjacency matrix of G.     

Thermodynamic properties and the approximate solutions of the Schrödinger equation with the shifted Deng–Fan potential model

With the introduction of a new improved approximation scheme (Pekeris-type approximation) to deal with the centrifugal term, the energy eigenvalues and the wave functions of the Schrödinger equation of the shifted Deng–Fan molecular potential are obtained, via the asymptotic iteration method. Rotational–vibrational energy eigenvalues of some diatomic molecules are presented, these results are in good agreement with other results in the literature. For these selected diatomic molecules, energy eigenvalues obtained are in much better agreement with the results obtained from the rotating Morse potential model for moderate values of rotational and vibrational quantum numbers. Furthermore, thermodynamic properties such as the vibrational mean U, specific heat C, free energy F and entropy S for the pure vibrational state in the classical limit for these energy eigenvalues are studied.     

Exact energy eigenvalues by summation of thejwkb series

For the potentialV(x)=V ₀ tan² x, the corrections to the lowest orderjwkb (Bohr-Sommerfeld) energy quantization rule are non-zero. These higher order corrections are explicitly computed using the formalism of Dunham. The resultingjwkb series for the energy eigenvalues is summable, and yields the exact bound state spectrum.     

Application of the quantum mechanical hypervirial theorems to even-power series potentials

The class of the even-power series potentials,V(r)=-D+∑ _k-0 ^∞ V_kλ^kr^2k+2,V ₀=ω²>0is studied with the aim of obtaining approximate analytic expressions for the nonrelativistic energy eigenvalues, the expectation values for the potential and kinetic energy operators, and the mean square radii of the orbits of a particle in its ground and excited states. We use the hypervirial theorems (HVT) in conjunction with the Hellmann-Feynman theorem (HFT), which provide a very powerful scheme for the treatment of the above and other types of potentials, as previous studies have shown. The formalism is reviewed and the expressions of the above-mentioned quantities are subsequently given in a convenient way in terms of the potential parameters, the mass of the particle, and the corresponding quantum numbers, and are then applied to the case of the Gaussian potential and to the potentialV(r)=−D/cosh²(r/R). These expressions are given in the form of series expansions, the first terms of which yield, in quite a number of cases, values of very satisfactory accuracy.     

Approximate eigensolutions of Dirac equation for the superposition Hellmann potential under spin and pseudospin symmetries

The Hellmann potential is simply a superposition of an attractive Coulomb potential ?a/r plus a Yukawa potential be^{?δ r} /r. The generalized parametric Nikiforov–Uvarov (NU) method is used to examine the approximate analytical energy eigenvalues and two-component wave function of the Dirac equation with the Hellmann potential for arbitrary spin-orbit quantum number κ in the presence of exact spin and pseudospin (p-spin) symmetries. As a particular case, we obtain the energy eigenvalues of the pure Coulomb potential in the non-relativistic limit.     

Coordinate space form of interacting reference response function ofd-dimensional jellium

Summary The interacting reference response functionX _I ^[3](k) of three-dimensional jellium ink space was defined by Niklasson in terms of the momentum distribution of the interacting electron assembly. Here the Fourier transformF _I ^[d](r) ofX _I ^[d] (k) is studied for the jellium model withe ²/r interactions in dimensionalityd=1,2 and 3, in an extension of recent work by Holas, March and Tosi for the cased=3. The small-r and large-r forms ofF _I ^[d] (r) are explicitly evaluated from the analytic behaviour of the momentum distributionn _d(p). In the appendix, a model ofn _d (p) is constructed which interpolates between these limits.     

The Lieb-Liniger Model as a Limit of Dilute Bosons in Three Dimensions

We show that the Lieb-Liniger model for one-dimensional bosons with repulsive δ-function interaction can be rigorously derived via a scaling limit from a dilute three-dimensional Bose gas with arbitrary repulsive interaction potential of finite scattering length. For this purpose, we prove bounds on both the eigenvalues and corresponding eigenfunctions of three-dimensional bosons in strongly elongated traps and relate them to the corresponding quantities in the Lieb-Liniger model. In particular, if both the scattering length a and the radius r of the cylindrical trap go to zero, the Lieb-Liniger model with coupling constant g ~ a/r ² is derived. Our bounds are uniform in g in the whole parameter range 0 ≤ g ≤ ∞, and apply to the Hamiltonian for three-dimensional bosons in a spectral window of size ~ r ⁻² above the ground state energy. ?2008 by the authors. This paper may be reproduced, in its entirety, for non-commercial purposes.     

Coulomb-Like Interactions in the Dirac Equation

The Dirac equation for the Coulomb-like problem is modified by incorporating minimal interactions into the Dirac Hamiltonian, that keep the 1/r potential dependence. We determine the general energy eigenvalues and the corresponding eigenfunctions.     

Application of asymptotic iteration method to the Khare-Mandal and its PT-symmetric QES partner potential

We study the application of the asymptotic iteration method to the Khare-Mandal potential and its PT-symmetric partner. The eigenvalues and eigenfunctions for both potentials are obtained analytically. We have shown that although the quasi-exactly solvable energy eigenvalues of the Khare-Mandal potential are found to be in complex conjugate pairs for certain values of potential parameters, its PT-symmetric partner exhibits real energy eigenvalues in all cases.      

Analytic Bethe ansatz for fundamental representations of Yangians

We study the analytic Bethe, ansatz in solvable vertex models associated with the YangianY(X _r ) or its quantum affine analogueU _q (X _r ⁽¹⁾ ) forX _r =B _r ,C _r andD _r . Eigenvalue formulas are proposed for the transfer matrices related to all the fundamental representations ofY(X _r ). Under the Bethe ansatz equation, we explicitly prove that they are pole-free, a crucial property in the ansatz. Conjectures are also given on higher representation cases by applying theT-system, the transfer matrix functional relations proposed recently. The eigenvalues are neatly described in terms of Yangian analogues of the semi-standard Young tableaux.     

Families of Line-Graphs and Their Quantization

Any directed graph G with N vertices and J edges has an associated line-graph L(G) where the J edges form the vertices of L(G). We show that the non-zero eigenvalues of the adjacency matrices are the same for all graphs of such a family L ⁿ (G). We give necessary and sufficient conditions for a line-graph to be quantisable and demonstrate that the spectra of associated quantum propagators follow the predictions of random matrices under very general conditions. Line-graphs may therefore serve as models to study the semiclassical limit (of large matrix size) of a quantum dynamics on graphs with fixed classical behaviour.     

Molecular magnetism in closo-azadodecaborane supericosahedrons

ABSTRACT

The connection of 12 s = ½ closo-azadodecaborane radical units (NB₁₁H₁₁?), where a hydrogen atom is removed from the nitrogen atom, produces a supericosahedron [(NB₁₁H₆?)₁₂]^(S), S being the total spin of the system. This work describes the study of the low-lying energy spin-projected states of this supericosahedron with two different geometrical arrangements, each nitrogen atom pointing (1) inwards or (2) outwards with respect to radial axes. These spin-projected states are mapped into a Heisenberg spin Hamiltonian, thus allowing the determination of coupling constants between magnetic sites. The eigenvalues of this model Hamiltonian then predict the ground spin state and the corresponding combinations of spin orientations of the magnetic centres. We show that the energy minimum in the [(N_in/outB₁₁H₆?)₁₂]^(S) systems corresponds to a high-spin S = 6 state.