Analysis of high temperature ammonia spectra from 780 to 2100 cm

A recently-recorded set [Hargreaves et al., Astrophys. J., in press] of Fourier transform emission spectra of hot ammonia is analyzed using a variational line list. Approximately 3350 lines are newly assigned to mainly hot bands from vibrational states as high as v₂ = 2. 431 new energy levels of these states are experimentally determined, considerably extending the range of known rotationally-excited states. Comparisons with a recent study of high J levels in the ground and first vibrational states [Yu et al., J. Chem. Phys., 133 (2010) 174317] suggests that while the line assignments presented in that work are correct, their energy level predictions suffer from problems associated with the use of very high-order perturbation series in the effective Hamiltonian. It is suggested that variational calculations provide a more stable method for analyzing spectra involving highly-excited states of ammonia.     

Energy bands: Chern numbers and symmetry

Energy bands formed by rotation–vibrational states of molecules in the presence of symmetry and their qualitative modifications under variation of some control parameters are studied within the semi-quantum model. Rotational variables are treated as classical whereas a finite set of vibrational states is considered as quantum. In the two-state approximation the system is described in terms of a fiber bundle with the base space being a two-dimensional sphere, the classical phase space for rotational variables. Generically this rank 2 complex vector bundle can be decomposed into two complex line bundles characterized by a topological invariant, the first Chern class. A general method of explicit calculation of Chern classes and of their possible modifications under variation of control parameters in the presence of symmetry is suggested. The construction of iso-Chern diagrams which split the space of control parameters into connected domains with fixed Chern numbers is suggested. A detailed analysis of the rovibrational model Hamiltonian for a D₃ invariant molecule possessing two vibrational states transforming according to the two-dimensional irreducible representation is done to illustrate non-trivial restrictions imposed by symmetry on possible values of Chern classes.     

An essentially exact many body calculation for muonic molecular ions and exotic coulombic systems

The L = 0 bound states and the structural properties of muonic molecular ions and exotic nuclear molecular ions are calculated by a hyperspherical harmonics expansion method, which is an essentially exact method for three-body systems. We examine the convergence rate of this method and also examine its crucial dependence on the mass ratio ? (ratio of the masses of similar to dissimilar particles). An a priori criterion for the rate of convergence and the required size of the expansion basis for a predetermined precision have been suggested. Our calculation reveals the cluster type of structure of these systems.     

On accuracy of different cluster models used in describing ordering phase transitions in fcc alloys

A general formulation of cluster methods applied to calculations of thermodynamic quantities of alloys in terms of renormalizing fields describing interaction between a cluster and its environment is given. We have shown that the well-known cluster variation method and the cluster field method, which was suggested earlier, are special cases of our approach. These methods have been used in calculations of phase diagrams of fcc alloys with L1₂ and L1₀ ordering transitions with several realistic interaction models. It turns out that, for all these models, the simple tetrahedron version of the cluster field method suggested in this paper describes the phase diagrams almost as accurately as more complicated cluster variation techniques. Possible applications of the tetrahedron version of the cluster field method to inhomogeneous states and kinetics of phase transitions in fcc alloys are discussed. Zh. éksp. Teor. Fiz. 115, 158–179 (January 1999)     

用代数方法精确研究HF分子B1Σ的振转能谱

基于代数方法(algebraic method)可以获得双原子分子的包含最高振动能级在内的所有高阶振动能级的精确数值这一事实,又提出了一种新的代数方法(algebraic method 2)来精确研究双原子分子电子态的振转能谱和转动常数. 以HF分子的B¹Σ电子态为例,应用algebraic method 2方法研究了该电子态的振动量子数从ν=0到ν=10的所有振转能谱,获得了与实验值符合得非常好的理论结果. 关键词： 代数方法 双原子分子 振转能级     

Quantum Entanglement of Many Particles in Spinor Bose–Einstein Condensates

We present a theoretical treatment of the proposal for creating maximally entangled states of many particles in spin-1 Bose–Einstein condensates (BECs) by applying a single atom Raman transition [You. L. (2003). Physical Review Letters 90, 030402]. It is shown that the three-mode model suggested by You can be further reduced to an efficient two-mode one by a simple method. We also suggest a scheme for generating the atom-atom continuous-variable entangled states in this system. PACS number: 03.75.Gg, 03.75.Mn, 05.30.JP, 03.75.Hh     

A state-specific multi-reference coupled-cluster approach with a cost-effective treatment of connected triples: implementation to geometry optimisation

Recently, we have suggested an approximate state-specific multi-reference coupled-cluster (SS-MRCC) singles, doubles and triples method based on the CCSDT-1a+d approximation applied to the single-reference CC approach, in which the contribution of the connected triple excitations is iteratively treated. The method, abbreviated as SS-MRCCSDT-1a+d is intruder-free and fully size-extensive. It has been employed for geometry optimisations of various systems possessing quasi-degeneracy of varying degrees (like N₂H₂ and O₃) by invoking numerical gradient scheme. The method is also applied to CH₂ and square cyclobutadiene in their excited states. For all systems under study, the computed values are in good accordance with state-of-the-art theoretical estimates indicating that the method might be a promising candidate for an accurate treatment of geometrical parameters of states plagued by electronic degeneracy in a computationally tractable manner.     

Multi-qubit teleportation algorithm and teleportation manager

A variant of teleportation algorithm is suggested. It is based on using of multi-qubit states. Particularly, it allows the teleportation manager to create a proper entangled state between A and B and, consequently, to control the result of the teleportation between A and B. The problem of quantum secret sharing is considered in the framework of the suggested approach.     

Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N<Subscript>2</Subscript> molecule

It is usually very difficult to directly obtain molecular dissociation energy D _e and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it, is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein’s energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of N₂ molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree excellently with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.     

Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of the Li2 molecule

It is usually very difficult to directly obtain molecular dissociation energy D_e and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein's energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of Li₂ molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree very well with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.     

The density of states for almost periodic Schrödinger operators and the frequency module: A counter-example

We exhibit an example of a one-dimensional discrete Schrödinger operator with almost periodic potential for which the steps of the density of states do not belong to the frequency module. This example is suggested by theK-theory [3].     

Some properties of CdS/p-Ge heterojunctions grown by chemical transport

Some physical properties of CdS/p-Ge heterojunctions made by chemical vapour deposition of single crystal CdS epitaxial layers on (111)p-type nearly degenerate Ge substrates are reported. the equilibrium energy band diagram is discussed in the light of junction capacitance measurements as a function of frequency and of the reverse bias. The presence of interface states in the CdS band gap, with a density maximum at 1.1 eV below the equilibrium Fermi level has been shown. A model for the acceptor nature of the electronic states of misfit dislocations in CdS is suggested. The temperature dependence of theI-V characteristics has been measured in the temperature range 77–300 K. Models for the current flow in both direct and reverse bias conditions are discussed, taking into account the tunneling-recombination or generation-tunneling mechanisms throúgh interface states.     

Critical boundary sine-Gordon revisited

We revisit the exact solution of the two space-time dimensional quantum field theory of a free massless boson with a periodic boundary interaction and self-dual period. We analyze the model by using a mapping to free fermions with a boundary mass term originally suggested in Ref. [J. Polchinski, L. Thorlacius, Phys. Rev. D 50 (1994) 622]. We find that the entire SL (2, C) family of boundary states of a single boson are boundary sine-Gordon states and we derive a simple explicit expression for the boundary state in fermion variables and as a function of sine-Gordon coupling constants. We use this expression to compute the partition function. We observe that the solution of the model has a strong–weak coupling generalization of T-duality. We then examine a class of recently discovered conformal boundary states for compact bosons with radii which are rational numbers times the self-dual radius. These have simple expression in fermion variables. We postulate sine-Gordon-like field theories with discrete gauge symmetries for which they are the appropriate boundary states.     

Decay of 83Sr and level structure of 83Rb

The excited states of the ⁸³Rb nucleus were investigated in radioactive decay of ⁸³Sr. The level scheme was established and for a number of levels spin-parity assignments are suggested on the basis of log ft values and γ-branching ratios. Combining with the high-spin states observed by the in-beam γ-ray spectroscopy of a previous decay work, the structure of the excited states of ⁸³Rb is discussed in the framework of the projected shell model. Received: 17 November 1999 / Accepted: 11 December 2000     

Template matching of mixed quantum states

We consider the problem of optimal classification of an unknown input mixed quantum state with respect to a set of predefined patterns C_i, each represented by a known mixed quantum template . The performance of the matching strategy is addressed within a Bayesian formulation where the cost function, as suggested by the theory of monotone distances between quantum states, is chosen to be the fidelity or the relative entropy between the input and the templates. We investigate various examples of quantum template matching for the case of a finite number of copies of a two-level input state and for a generic, group covariant, set of two-level template states.     

Measurement of chemical potentials of systems with strong excluded volume interactions by computing the density of states

At high densities and low temperatures, the conventional Widom test particle method to compute the chemical potential of a system of particles with excluded volume interactions fails owing to bad statistics. A way to circumvent this problem is the use of expanded ensemble simulation techniques or thermodynamic integration. In this article, we will describe an alternative method to compute the chemical potential which is conceptually much easier, by computing the density of states of systems of N and N + 1 particles directly; and by performing a test particle simulation at very high temperature. The advantage of our technique is that the densities of states of the N and N + 1 particle system are computed in an ensemble in which particles can pass each other, resulting in a more efficient sampling. We will demonstrate our method not only for single particles but also for chain molecules with intramolecular interactions. By using an infinite temperature expansion and an extension of the density of states to very high energies, we will show that it is also possible to compute the chemical potential without having to compute the density of states for the N + 1 particle system.     

A continuation BSOR-Lanczos–Galerkin method for positive bound states of a multi-component Bose–Einstein condensate

We develop a continuation block successive over-relaxation (BSOR)-Lanczos–Galerkin method for the computation of positive bound states of time-independent, coupled Gross–Pitaevskii equations (CGPEs) which describe a multi-component Bose–Einstein condensate (BEC). A discretization of the CGPEs leads to a nonlinear algebraic eigenvalue problem (NAEP). The solution curve with respect to some parameter of the NAEP is then followed by the proposed method. For a single-component BEC, we prove that there exists a unique global minimizer (the ground state) which is represented by an ordinary differential equation with the initial value. For a multi-component BEC, we prove that m identical ground/bound states will bifurcate into m different ground/bound states at a finite repulsive inter-component scattering length. Numerical results show that various positive bound states of a two/three-component BEC are solved efficiently and reliably by the continuation BSOR-Lanczos–Galerkin method.     

Exact bound states for the potentialV(r)=r 2+βr −4+λr −6 using partial algebraization technique

For the potential considered new sets of ground state and first few excited states are obtained. Also the defect of the wave function suggested by Kaushal and Parashar [Phys. Lett. A170 (1992) 335] and Gaurdiala and Ros [J. Phys. A25 (1992) 1351] has been shown.     

The effect of bound states in microwave waveguides on electromagnetic wave propagation

The transmission of a TE microwave field with a frequency ω through Λ, T, and X waveguide junctions filled with a ferromagnetic is considered. These junctions are known to have bound states with below-cutoff frequencies. A probing microwave radiation with a frequency Ω applied to the scattering region generates magnetic oscillations with frequencies ω+nΩ (where n=0, ±1, ±2, ...), which resonantly combine with the bound waveguide states. This effect provides for a new method of studying bound waveguide states and efficiently controlling the transmission of microwave radiation.