Accurate spectroscopic calculations of the 19 Λ-S states and 36 Ω states of the BC+ cation

This work computed the potential energy curves of 19 Λ-S states, which arose from the first five dissociation limits of BC⁺ cation, B⁺(¹S_g) + C(³P_g), B⁺(¹S_g) + C(¹D_g), B⁺(¹S_g) + C(¹S_g), C⁺(²P_u) + B(²P_u), and B⁺(¹S_g) + C(⁵S_u). The calculations were done for internuclear separations from 0.08 to 1.07 nm. The potential energy curves of 36 Ω states yielded from these Λ-S states were also calculated. Core-valence correlation and scalar relativistic correction, basis set extrapolation as well as Davidson correction were accounted for. Of these Λ-S states, the c¹Σ⁺, D³Π, 2¹Π, 2³Σ⁺, 2¹Δ, 3¹Σ⁺, and 4¹Σ⁺ had double wells; the 3³Π and 3¹Π states had three wells; the C³Σ^? and D³Π states were inverted with the spin-orbit coupling effect included; and the second wells of c¹Σ⁺, D³Π and 3¹Σ⁺ states, the second and the third wells of 3³Π state as well as the third well of 3¹Π state were very weakly bound, which well depths were smaller than 400 cm^?1. The spectroscopic parameters were determined for all the states. The vibrational properties were predicted only for some weakly bound states. The spin-orbit coupling effect on the spectroscopic parameters was evaluated.     

Ab initio multi-reference configuration interaction of the low-lying states of the AsP molecule

Nine low-lying electronic states of the AsP molecule,includingΣ~ ,Π,andΔsymmetries with singlet, triplet,and quintet spin multiplicities,are studied using multi-reference configuration interaction method. The potential energy curves and the spectroscopic constants of these nine states are determined,and compared with the experimental observed data as well as other theoretical works available at present. Three quintet states are reported for the first time.Furthermore,the analytical potential energy functions of these states are fitted using Murrell-Sorbie function and least square fitting method.     

Can the states of the W-class be suitable for teleportation?

Entangled states of the W-class are considered as a quantum channel for teleportation of an entangled state and as well the state to be teleported via a multiparticle quantum channel. Using an introduced unitary transformation in the teleportation schemes based on the multiparticle Greenberger–Horne–Zeilinger channel it is found a set of protocols main feature of which is a collection of non-local recovering operators.     

Are the native states of proteins kinetic traps?

Four proteins were selected to represent each of the four different CATH classes and, for each protein, three decoys were constructed with structures totally alien to the native state. The decoys were scored against the native state with the help of the AMBER force field, using three measures: the average energy, the average fluctuation and the resistance to a heat pulse. Two sets of simulations were performed, one with explicit solvent and the other with implicit solvent. The overall conclusion is that, of these three measures, the most successful in picking out the native states was the last one, since the native structures take a consistently longer time to be destabilized in this manner. However, the general conclusion is also that none of the measures is completely effective in discriminating all the decoys, a result that supports other studies, according to which the native state is reached by a kinetic step.     

Accurate potential energy curves and spectroscopic properties of the 27 Λ-S states and 73 Ω states of the PO radical

The potential energy curves (PECs) were calculated for the 27 Λ-S states and 73 Ω states of PO radical. The calculations were done using the CASSCF method, which was followed by the internally contracted multireference configuration interaction (icMRCI) approach. To improve the quality of PECs, core-valence correlation and scalar relativistic corrections as well as Davidson correction were included. Of the 27 Λ-S states, the 1⁶Σ⁺ state was repulsive at any case. The 1⁴Φ and 1⁶Π states were bound, but they became repulsive with the spin-orbit coupling (SOC) effect accounted for. The 3⁴Σ⁺, a⁴Π, C′²Δ, D′²Π, 1⁴Δ, 1²Φ, 1⁶Σ⁺ and 1⁶Π states were inverted with the SOC effect included. The F²Σ⁺ state had double wells. The avoided crossings existed between the B²Σ⁺ and F²Σ⁺ states, the F²Σ⁺ and 3²Σ⁺ states, the C′²Δ and 2²Δ states, the 1⁴Δ and 2⁴Δ states, the 2⁴Δ and 3⁴Δ states, the 2⁴Π and 3⁴Π states and the 3⁴Π and 4⁴Π states. The c⁴Σ⁺, 2⁴Σ⁺, 3⁴Σ⁺, 3⁴Π, 4⁴Π, 5⁴Π, 3⁴Δ, 1⁴Φ and 1⁶Π states were weakly bound, which well depths were within several hundred cm^?1. The spectroscopic parameters were derived. The SOC effect on the spectroscopic properties was evaluated. The spectroscopic results obtained here could be expected to be reliably predicted ones.     

Influence of the spin–orbit interaction in the impurity-band states of n-doped semiconductors

We study numerically the effects of an extrinsic spin–orbit interaction on the model of electrons in n-doped semiconductors of Matsubara and Toyozawa (MT). We focus on the analysis of the density of states (DOS) and the inverse participation ratio (IPR) of the spin–orbit perturbed states in the MT set of energy eigenstates in order to characterize the eigenstates with respect to their extended or localized nature. The finite sizes that we are able to consider necessitate an enhancement of the spin–orbit coupling strength in order to obtain a meaningful perturbation. The IPR and DOS are then studied as a function of the enhancement parameter.     

On the theory of electronic states of the “epitaxial graphene-quantum-well film” system

The problem of an epitaxial graphene formed on a thin metal film in an external magnetic field has been considered. It has been shown that the problem can be solved using the Green’s function method within the Kadanoff-Baym formalism. Analytical expressions for the transferred charge as a function of the magnetic field and the thickness of the film have been obtained.     

The dependence of fidelity on the squeezing parameter in teleportation of the squeezed coherent states

This paper investigates an analytical expression of teleportation fidelity in the teleportation scheme of a single mode of electromagnetic field.The fidelity between the original squeezed coherent state and the teleported one is expressed in terms of the squeezing parameter r and the quantum channel parameter(two-mode squeezed state) p.The results of analysis show that the fidelity increases with the increase of the quantum channel parameter p,while the fidelity decreases with the increase of the squeezing parameter r of the squeezed state.Thus the coherent state(r = 0) is the best quantum signal for continuous variable quantum teleportation once the quantum channel is built.     

Description of the shape evolution in the yrast states of ~（186）Pt

^186Pt was tested in the framework of IBM-1 and the X（3） model. The results show that ^186Pt is located close to the shape phase transition point, but the B（E2） values little agree with the X（3） model. The shape evolution in the yrast states of186Pt is also discussed in detail. TRS calculation exhibits a flat bottomed potential at low spin states, but a relatively deep minimum at high spin states. It suggests that a shape evolution from vibrational mode to rotational mode happens in ^186Pt. The result is in agreement with the E-GOS calculation.     

Bounds on the density of states of random Schrödinger operators

Bounds are obtained on the unintegrated density of states ρ(E) of random Schrödinger operatorsH=?Δ + V acting onL ²(? ^d ) orl ²(? ^d ). In both cases the random potential is $$V: = \sum\limits_{y \in \mathbb{Z}^d } {V_y \chi (\Lambda (y))}$$ in which the \(\left\{ {V_y } \right\}_{y \in \mathbb{Z}^d }\) areIID random variables with densityf. The χ denotes indicator function, and in the continuum case the \(\left\{ {\Lambda (y)} \right\}_{y \in \mathbb{Z}^d }\) are cells of unit dimensions centered ony∈? ^d . In the finite-difference case Λ(y) denotes the sitey∈? ^d itself. Under the assumptionf ∈ L ₀ ^1+? (?) it is proven that in the finitedifference casep ∈ L ^∞(?), and that in thed= 1 continuum casep ∈ L _loc ^∞ (?).     

Bound states and resonance states of the plasma-embedded tdμ and ddμ molecular ions

We have investigated the bound states and resonance states of plasma-embedded tdμ and ddμ molecular ions using accurate correlated basis functions. The plasma effect has been taken care of by considering the Debye shielding approach of plasma modeling which admits a variety of plasma conditions. The density of resonance states are calculated using the stabilization method. The ground and excited states energies, and the S-wave resonance energies of tdμ and ddμ molecular ions immersed in plasmas are reported for various shielding parameters, along with the 1S and 2S threshold energies of the tμ and dμ atoms.     

Investigation of the tetraquark states ■ in the improved chromomagnetic interaction model

In the framework of the improved chromomagnetic interaction model, we complete a systematic study of the S-wave tetraquark states ■ ( Q = c, b, and q = u, d, s) with different quantum numbers: J^PC= 0⁽+(+)), 1⁽+(±)),and 2⁽+(+)). The mass spectra of tetraquark states are predicted, and the possible decay channels are analyzed by considering both the angular momentum and C-parity conservation. The recently observed hidden-charm tetraquark states with stra...     

Pair-vibrational states in the presence of neutron–proton pairing

Pair vibrations are studied for a Hamiltonian with neutron–neutron, proton–proton and neutron–proton pairing. The spectrum is found to be rich in strongly correlated, low-lying excited states. Changing the ratio of diagonal to off-diagonal pairing matrix elements is found to have a large impact on the excited-state spectrum. The variational configuration interaction (VCI) method, used to calculate the excitation spectrum, is found to be in very good agreement with exact solutions for systems with large degeneracies having equal T=0$T=0$ and T=1$T=1$ pairing strengths.     

MRCISD calculations of the six lowest valence states of I2 −

Potential curves for the four Hund's case (a) basis electronic states (²Σ, ²Π_g, ²Π_u, and ²Σ⁺) correlating with the I(²P_u) + I^?(¹S_g) dissociation limit have been calculated at the MRCISD level of theory using an all-electron double-zeta basis set augmented with an extensive set of polarization and diffuse functions complete through i angular momentum functions. Transition moments for the dipole allowed transitions between these states are determined as a function of internuclear separation. The four Hund's case (a) curves are used to determine the six Hund's case (c) potential curves which arise when spin-orbit coupling is considered. The rovibrational eigenvalues for each of these six states are determined numerically, and standard spectroscopic constants are determined by fitting the energy of these levels to a Duham series. The results are compared with available experimental and theoretical information.     

Phase and population decay of image-potential states – the influence of defects

Quantum-phase and population decay of image-potential states have been investigated by two-photon photoemission with femtosecond time resolution. The influence of steps and defects on quasielastic and inelastic scattering processes is illustrated for a vicinal Cu(119) surface and diluted adsorbate layers of CO and Cu on Cu(001). Received: 19 April 2000 / Accepted: 2 September 2000 / Published online: 12 October 2000     

Spectroscopic factors of resonance states with the Gamow shell model

We provide an investigation of the spectroscopic factor of resonance states in A=5-8 nuclei, utilizing the Gamow shell model(GSM). Within the GSM, the configuration mixing is taken into account exactly with the shell model framework, and the continuum coupling is addressed via the complex-energy Berggren ensemble, which treats bound, resonance, and non-resonant continuum single-particle states on an equal footing. As a result, both the configuration mixing and continuum coupling are meticulously...     

γ-decay of the particle-hole states with the highest spins in208Pb

²⁰⁸Pb has been excited with inelastic heavy ion scattering of 350 MeV⁶⁴Ni and 420 MeV⁸²Se on a thick²⁰⁸Pb target. With - coincidence measurements 2 new decays of the 10⁺ isomer, namely a 34.5 keVE2-transition to 8 ₂ ⁺ and a 857.7 keVE3 transition to 7^– have been found and the wavefunctions of the participating levels deduced. An observed gamma cascade of 295.3, 348.0, 865.4 and 340.2 keV on top of the 10⁺ isomer is assigned to the particle-hole states with the highest spins 14^– 6744.1 keV13^– 6448.9 keV12⁺ 6100.9 keV11⁺ 5235.6 keV10⁺ 4895.4 keV.This work has been supported in part through the agreement on scientific cooperation between Poland and Germany.     

Determination of the nuclear parameters of155Gd excited states using the Mössbauer effect

From Mössbauer spectra of GdAlO₃ and GdVO₄ above and below the Néel temperature and fitted using a transmission integral, we have determined the following parameters of the 86.5 keV and 105 keV levels:g(86)/g(0)=+1.217±0.005,Q(86)/Q(0)= +0.10±0.02,g(105)/g(0)=–0.55±0.02,Q(105)/Q(0)=+0.74±0.02, r ²₁₀₅/ r ²₈₆=+1.30±0.05. The linewidth observed for the 105 keV transition is less than the calculated natural linewidth.     

Is the electromagnetic field an invariant superposition of the 42 states of a basic field?

It is shown that an invariant superposition of 42 symmetry-related states of a basic field can account for the experimental value of the fine-structure constant. Such a theory yields the formulac/e ²=N(N–1)/4=137.0324, withN=42 the order of the invariance group.     

Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals

The thermal fluctuation of the intermolecular hopping integral in the series of polyacene crystals (naphthalene, anthracene, tetracene, pentacene) was evaluated computationally using a combined molecular dynamics and quantum chemistry approach. It was shown that these large fluctuations can manifest themselves in a temperature-dependent relatively broad tail of the density of states extending from the valence band into the gap. It was also shown that this tail accounts for a large fraction of all states in the valence band and therefore it may be essential for accurately describing the charge transport and optical properties.