Investigation of the electronic structure of Be2+He and Be+He,and static dipole polarisabilities of the helium atom

The potential energy and spectroscopic constants of the ground and many excited states of the Be⁺He van der Waals system have been investigated using a one-electron pseudo-potential approach, which is used to replace the effect of the Be²⁺ core and the electron-He interactions by effective potentials. Furthermore, the core–core interactions are incorporated. This permits the reduction of the number of active electrons of the Be⁺He van der Waals system to only one electron. Therefore, the potential energy of the ground state as well as the excited states is performed at the SCF level and considering the spin–orbit interaction. The core–core interaction for Be²⁺He ground state is included using accurate CCSD (T) calculations. Then, the spectroscopic properties of the Be⁺He electronic states are extracted and compared with the previous theoretical and experimental studies. This comparison has shown a very good agreement for the ground and the first excited states. Moreover, the transition dipole moment has been determined for a large and dense grid of internuclear distances including the spin orbit effect. In addition, a vibrational spacing analysis for the Be²⁺He and Be⁺He ground states is performed to extract the He atomic polarisability.     

Determination of the molecular dipole moment of bromofluoromethane: Microwave Stark spectra and ab initio calculations

The electric dipole moment of bromofluoromethane, CH₂⁷⁹BrF, has been determined with a good accuracy by observing the second order ΔM_J = 0 Stark spectrum of the J = 3_2,1 ← 3_1,2, J = 5_2,3 ← 5_1,4 and J = 5_2,4 ← 5_1,5 rotational transitions. In addition, the equilibrium geometry and dipole moment have been evaluated using highly accurate ab initio calculations. By comparing the experimental [μ_a = 0.3466(11) D and μ_b = 1.704(26) D] and theoretical [μ_a = −0.339 D and μ_b = −1.701 D] dipole moment components, a very good agreement has been found.     

Photophysical characteristics of three novel benzanthrone derivatives: Experimental and theoretical estimation of dipole moments

The effect of solvents on absorption and fluorescence spectra and dipole moments of novel benzanthrone derivatives such as 3-N-(N′,N′-Dimethylformamidino) benzanthrone (1), 3-N-(N′,N′-Diethylacetamidino) benzanthrone (2) and 3-morpholinobenzanthrone (3) have been studied in various solvents. The fluorescence lifetime of the dyes (1-3) in chloroform were also recorded. Bathochromic shift observed in the absorption and fluorescence spectra of these molecules with increasing solvent polarity indicates that the transitions involved are π→π^?. Using the theory of solvatochromism, the difference in the excited-state (μ_e) and the ground-state (μ_e) dipole moments was estimated from Lippert-Mataga, Bakhshiev, Kawski-Chamma-Viallet, and McRae equations by using the variation of Stokes shift with the solvent’s relative permittivity and refractive index. AM1 and PM6 semiempirical molecular calculations using MOPAC and ab-initio calculations at B3LYP/6-31 G^? level of theory using Gaussian 03 software were carried out to estimate the ground-state dipole moments and some other physicochemical properties. Further, the change in dipole moment value (Δμ) was also calculated by using the variation of Stokes shift with the molecular-microscopic empirical solvent polarity parameter (E_T^N). The excited-state dipole moments observed are larger than their ground-state counterparts, indicating a substantial redistribution of the π-electron densities in a more polar excited state for all the systems investigated.     

Oscillator strengths and polarizabilities of the hot-dense plasma-embedded helium atom

The effect of weakly coupled hot plasma environment on the oscillator strengths of the ultraviolet and visible series and the polarizabilities of helium has been investigated using variational highly correlated wave functions within the non-relativistic framework. The Debye shielding approach that admits a variety of plasma conditions is used to simulate the plasma effects. For each shielding parameter, dipole oscillator strengths are calculated for the 1 ¹S-n¹P (n=2, 3), 2 ¹S-2 ¹P, 2 ³S-n³P (n=2, 3) and 2 ^1,3P-n^1,3D (n=3, 4) transitions. The dipole and quadrupole polarizabilities for the ground He (1s²¹S) state are also reported for each screening parameter. Results obtained are useful in plasma diagnostic purposes besides several other applications.     

Instabilities of the Conventional Nucleus-Nucleus Interactions for (<Superscript>3</Superscript>H<Superscript>4</Superscript>He) Proton Pickup Cross-Sections

The angular distributions of the ²⁶Mg, ²⁸Si, ³⁰Si(³H, ⁴He) reactions have been analyzed using the exact finite-range DWBA calculations. The optical model potential is assumed to have the conventional spin-orbit potential. The obtained cross-sections with the spin-orbit potential are not significantly different from those calculated using the phenomenological Woods–Saxon form factors in the forward angle regions. The inclusion of the spin-orbit potential gives the best fit to the data and greatly improves the large angle cross-sections. Different reasonable spectroscopic factors are found to account well for the cross-section magnitudes.     

Applications of He neutron spin filters at the NCNR

At the NIST Center for Neutron Research (NCNR), we have applied ³He neutron spin filters (NSFs) to the instruments where ³He NSFs are advantageous, such as thermal triple-axis spectrometry, small-angle neutron scattering, and diffuse reflectometry. We present the status of our development and application of this method, including polarized gas production by spin-exchange optical pumping, magnetostatic cavities for storage of the polarized gas on the beam line, and nuclear magnetic resonance (NMR)-based, on-line monitoring and reversal of the ³He polarization. We present the status of developing user-friendly interfaces incorporated into the instrument software to handle these ³He neutron spin filters while taking data and performing data analysis. Finally we discuss the status of development of a polarization capability on the multi-axis crystal spectrometer, which requires polarization analysis over a 220° angular range.     

Nonlinear propagation of ultrasound in superfluid3He

After introducing the physics of sound propagation in normal and superfluid³He, nonlinear phenomena are discussed. These bear close resemblance to optical effects, including saturation of the absorption, amplitude dependence of the group velocity, pulse break-up, and pulse compression. Preliminary evidence indicates that above an input power threshold the sound pulses propagate in a solitonlike fashion. A naive sine-Gordon model does not explain the observations.     

The structure of He and the neutron electric form factor from polarization observables

As there are no free neutron targets one has to resort to the nuclear targets deuterium or helium. In order to reduce nuclear effects blurring the information on nuclear form factors the technique of double polarization experiments had been developed. Recent experiments at MAMI measuring the electric form factor of the neutron are discussed. In addition, other single and double nucleon knockout experiments are described which support the buildup of a consistent interpretation of nuclear structure in ³He.     

Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic molecules

ABSTRACT

We have in a series of recent papers investigated electronic excited states with a hybrid between a complete active space self-consistent field (CASSCF) wave function and density functional theory (DFT). This method has been dubbed the CAS short-range DFT method (CAS–srDFT). The previous papers have primarily focused on the excitation energies, and not on the oscillator strengths, although they comprise an important part of the absorption spectrum. In this study, we have carried out a quantitative analysis of oscillator strengths obtained with CAS–srDFT. As target molecules, we have considered the large collection of organic molecules whose excited states were investigated with a range of electronic structure methods by Thiel et al. As a by-product of our calculations of oscillator strengths, we also obtain electronic excitation energies, which enable us to compare the performance of CAS–srPBE for excitation energies, using a larger set of chromophores compared to previous studies.     

Towards a nonperturbative foundation of the dipole picture: I. Functional methods

This is the first of two papers in which we study real and virtual photon-proton scattering in a nonperturbative framework. We classify different contributions to this process and identify the leading contributions at high energies. We then study the renormalisation of the photon-quark-antiquark vertex that occurs in the leading contributions. We find something like the dipole picture in one of these contributions but also find two correction terms which can potentially become large at small photon virtualities. In the second paper we will discuss the additional approximations and assumptions that are necessary to obtain the dipole model of high energy scattering from the results found here.     

Coherently Precessing Spin Structure in 3He-B High-Resolution Quantum Amplifier

We present results of the study of surface oscillation modes of coherently precessing nuclear spins in the superfluid ³He-B known as a homogeneously precessing domain (HPD). HPD represents the first macroscopic experimental manifestation of magnetic superfluidity phenomenon. The measurements showed that HPD is extremely sensitive to longitudinal perturbations and it behaves as tuned (by magnetic field gradient) quantum amplifier that allows to measure very small changes of magnetic field with very high relative resolution, of the order of 10^-7.     

Homogeneous He-He solid solutions in the pre-separation region

Temperature dependences of the pressure P(T) in homogeneous solid ³He-⁴He mixtures have been studied experimentally in the wide range of concentrations (35.0%, 62.0%, 68.3%, 74.1%, 75.0%, and 89.3% ³He) above and below the equilibrium phase separation temperature T_s. An anomalous behaviour of the pressure in the vicinity of T_s is found for all investigated samples. With decreasing temperature, as T_s is approached, the pressure increases instead of expected reduction due to decrease in the phonon contribution (P_ph∼T⁴). Such an increase in pressure continues in the metastable region below T_s until the mixture separates. Theoretical interpretation of the observed effects based on a rigorous thermodynamic approach is proposed. The found experimentally pressure behaviour can be described only with the consistent account for fluctuations in the impurity subsystem which near T_s dominates over phonon contribution into the pressure. The obtained theoretical results are in good quantitative agreement with the experimental data. Density fluctuations in the concentrated mixtures give rise to a spontaneous formation of impuriton nano-clusters containing several hundreds of atoms. The fluctuation can be rigorously interpreted as a nucleus of the second phase in the pre-separated homogeneous solid mixture. The estimated size of the fluctuation nano-clusters agrees with the corresponding value for second phase nuclei obtained from the Lifshits-Slesov phenomenological theory of homogeneous nucleation.     

The He scattering and reactions on C and cluster states of C

The ⁶He+¹²C elastic and inelastic scattering and the ⁶He+¹²C→α+¹⁴C reaction have been measured using a 18.0 MeV ⁶He beam. Experimental results for the elastic scattering are in fair agreement with optical model predictions, using the potentials found in the analysis of ⁶Li scattering on ¹²C at similar energies. In triple coincidences, the ⁶He+¹²C→¹⁰Be+2α reactions were clearly seen, with the ¹⁰Be nucleus left in ground and several excited states. The dominant mechanism of this reaction is sequential decay through cluster states of ¹⁴C.     

Towards a nonperturbative foundation of the dipole picture: II. High energy limit

This is the second of two papers in which we study real and virtual photon-proton scattering in a nonperturbative framework. In the first paper we have identified the leading contributions to this process at high energies and have derived expressions for them which take into account the renormalisation of the photon-quark-antiquark vertex. In the present paper we investigate the approximations and assumptions that are necessary to obtain the dipole model of high energy scattering from the results derived in the first paper. We discuss the gauge invariance of different contributions to the scattering amplitude and point out some subtleties related to gauge invariance in the correct definition of a perturbative photon wave function. As a phenomenological consequence of the dipole picture we derive a bound on the ratio of the cross sections for longitudinally and transversely polarised photons. This bound is independent of any particular model for the dipole-proton cross section and allows one to test the validity of the assumptions leading to the dipole picture in particular at low photon virtualities. We conclude that the naive dipole model formula should be supplemented by two additional terms which can potentially become large at small photon virtualities.     

Effective interactions in dilute mixtures of3He in4He

Nonlocal pseudopotentials which describe the effective interaction between³He quasiparticles, and between these quasiparticles and the background⁴He liquid, are obtained as a function of concentration and pressure by generalizing the Aldrich-Pines pseudopotentials for pure³He and⁴He to dilute mixtures. The hierarchy of physical effects which determine these pseudopotentials is established. Interaction-induced short-range correlations are the dominant physical feature; next in order of importance is the greater zero point motion associated with the replacement of a⁴He atom by a³He atom, while spin-induced Pauli principle correlations play a significantly smaller, albeit still important role. We find a consistent trend in the change of the effective direct quasiparticle interactions with increasing concentration, and show how the Aldrich-Pines pseudopotentials for pure³He quasiparticles represent a natural extension of our results for dilute mixtures. Our calculated nonlocal pseudopotential for³He quasiparticles is qualitatively similar to that proposed by Bardeen, Baym, and Pines; it changes sign at somewhat lower momentum transfers than the BBP result, varies little with concentration, and provides a physical basis for understanding the BBP result. The effective interaction between quasiparticles of parallel spin, here determined for the first time, is essentially repulsive in the very dilute limit; as the concentration increases, it becomes increasingly attractive at low momentum transfers, and resembles closely that between antiparallel spin quasiparticles at 5% concentration. The concentration-dependent transport properties calculated from these pseudopotentials (which involve only one phenomenological parameter) are in good agreement with experiment at saturated vapor pressure (SVP), 10 atm, and 20 atm. Maxima in the thermal conductivity and spin diffusion are predicted to occur at concetrations somewhat less than 4%. Because the effective quasiparticle interactions are somewhat more repulsive than those previously proposed, we find the transition of the³He quasiparticles to the superfluid state takes place at significantly lower temperatures than many previous estimates; our predicted maximum superfluid transition temperature is 2×10^–8 K (for a 0.6% mixture at 20 atm).     

Fine structure of the dipole excitations of the even-even 160Gd nucleus in the spectroscopic region

In this study, the result of calculations using rotational, translational and Galilean invariant quasiparticle random-phase approximation is presented for the low-lying dipole excitations in the even-even ¹⁶⁰Gd nucleus. Calculations are carried out for both ΔK=1 and ΔK=0 branches. The analysis shows that the main part of spin-1 states, observed at energy 2.4–4 MeV in ¹⁶⁰Gd, have M1 character and are interpreted as main fragments of the scissors mode. The calculations indicate the presence of a few prominent negativeparity dipole ΔK=1 states in the investigated energy region, in agreement with experiment.      

Increasing the pump-up rate to polarize He gas using spin-exchange optical pumping method

In recent years, polarized ³He gas has increasingly been used as neutron polarizers and polarization analyzers. Two of the leading methods to polarize the ³He gas are the spin-exchange optical pumping (SEOP) method and the meta-stable exchange optical pumping (MEOP) method. At present, the SEOP setup is comparatively compact due to the fact that it does not require the sophisticated compressor system used in the MEOP method. The temperature and the laser power available determine the speed, at which the SEOP method polarizes the ³He gas. For the quantity of gas typically used in neutron scattering work, this speed is independent of the quantity of the gas required, whereas the polarizing time using the MEOP method is proportional to the quantity of gas required. Currently, using the SEOP method to polarize several bar-liters of ³He to 70% polarization would require 20−40 h. This is an order of magnitude longer than the MEOP method for the same quantity of gas and polarization. It would therefore be advantageous to speed up the SEOP process. In this article, we analyze the requirements for temperature, laser power, and the type of alkali used in order to shorten the time required to polarize ³He gas using the SEOP method.     

Properties of proton-rich nuclei in a three-body model

Using a three-body model and realistic two-body potentials, we investigate the properties of the nuclei ¹⁸Ne and ²⁸S near the proton dripline. We figure out the two-proton separation energies, occupation of the valence protons, root-mean-square radii of matter and the valence protons. Besides, the spatial correlation densities are displayed to reflect the correlation between the two valence protons. The first excited 0⁺ state of ¹⁸Ne is most likely to be a halo state according to our calculation. Turning off the Coulomb interactions among the three-body systems, we get the two-neutron separation energies and configuration of the valence neutrons of their corresponding mirror nuclei. The results indicate that the three-body model is proper to describe some proton-rich nuclei and can be used to deduce reliable information.     

Theoretical study of the electronic states and transition dipole moments of the LiK molecule

The adiabatic potential energy, the spectroscopic constants and the transition dipole moments of the lowest electronic states of the LiK⁺ molecule, dissociating into Li(2s, 2p, 3s, 3p, 3d, 4s, and 4p) + K⁺ and Li⁺ + K(4s, 4p, 5s, 3d, 5p, 4d, and 6s), have been investigated. We have used an ab initio approach involving a non-empirical pseudopotential for the Li (1s²) and K (1s²2s²2p⁶3s²3p⁶) cores and core valence correlation correction. A very good agreement has been obtained for the ground state for the spectroscopic constants with the available theoretical works. The transition dipole moment from X²Σ, 2²Σ, 3²Σ, and 4²Σ states to higher excited states have been determined. Numerous avoided crossing between electronic states of ²Σ and ²Π symmetries, have been localised and analysed. Their existences are related to the charge transfer process between the two ionic systems Li⁺K and LiK⁺.     

中子物质中的3PF2态超流性和微观三体核力效应

利用Brueckner-Hartree-Fock(BHF)和BCS理论方法，计算了纯中子物质中处于³PF₂态的中子对关联能隙，特别是研究并讨论了微观三体核力对³PF₂态中子超流性强弱的影响. 结果表明：三体核力显著地增强了中子物质中³PF₂态中子超流性；当采用BHF单粒子能谱时，三体核力导致相应的对关联能隙峰值由0.22MeV增大到0.50MeV. 关键词： 中子物质 3PF₂超流性')" href="#">³PF₂超流性 三体核力 BCS理论