The splitting of low-lying states for hydroxyl molecule under spin--orbit coupling

The splitting of potential energy curves for the states $X^{2}\Pi _{3/2}$, $^{2}\Pi _{1/2}$ and $A^{2}\Sigma ^{ +}$ of hydroxyl OH under spin--orbit coupling (SOC) has been calculated by using the SO multi-configuration quasi-degenerate perturbation theory (SO-MCQDPT). Their Murrell--Sorbie (M--S) potential functions have been derived, then, the spectroscopic constants for $X^{2}\Pi _{3/2}$,$^{ 2}\Pi _{1/2}$ and $A^{2}\Sigma ^{ + }$ have been derived from the M--S function. The calculated dissociation energies for the three states are $D_{0}$[OH($X^{2}\Pi _{3/2})$]=34966.632cm$^{-1}$, $D_{0}$[OH($^{2}\Pi _{1/2})$]=34922.802cm$^{-1}$, and $D_{0}$[OH($A^{2}\Sigma ^{ + })$]=17469.794cm$^{-1}$, respectively. The vertical excitation energy $\nu [ {{ }^2\Pi _{1/2} ( {\nu = 0} ) \to {X}{ }^2\Pi _{3/2} ( {\nu = 0} )} ] = 139.6{\rm cm}^{-{\rm 1}}$. All the spectroscopic data for the $X^{2}\Pi _{3/2}$ and $^{2}\Pi _{1/2 }$ are given for the first time except the dissociation energy of $X^{2}\Pi _{3/2}$.     

Hyperfine structure and isotope shifts in near-infrared transitions of atomic nitrogen

We have obtained Doppler-free spectra of transitions in the → 2p²(³P) and → multiplets of atomic nitrogen using saturated absorption spectroscopy. These multiplets consist of respectively of seven and eight transitions, and have center of gravity wavelengths of 821 nm and 869 nm. Values for the hyperfine structure coupling constants of all the upper and lower states for these multiplets were obtained for both ¹⁴N and ¹⁵N. Isotope shifts of three transitions in each multiplet were also measured, and a significant J-dependence to the shifts was observed.     

Dynamic polarizabilities of the clock states of Al+

The dynamic polarizabilities of ${\rm 3s}^2\,^1{\rm S}_0$ and ${\rm 3s}{\rm 3p}\,^3{\rm P}_0^{\rm o}$ states of Al$^+$ are calculated using the hybrid configuration interaction and many-body perturbation theory method, and multiconfiguration Dirac-Hartree-Fock method in this work. Five ultraviolet magic wavelengths for the Al$^+$ clock transition ${\rm 3s}^2\,^1{\rm S}_0$-${\rm 3s3p}\,^3{\rm P}_0^{\rm o}$ are predicted. Although the suitable lasers are not available presently, the potential precision measurement on these magic wavelengths for the Al$^+$ clock transition would be used to extract the ratios of several certain transition matrix elements with high accuracy, and then help to improve the precision and reliability of the estimate of the BBR shift of the Al$^+$ clock transition. The differential dynamic polarizabilities at certain wavelengths are evaluated, which are useful to assess the ac Stark shift of the Al$^+$ clock transition frequency and helpful in the clock experiments to suppress the ac Stark shift of the clock transition as possible as it can.     

Ab initio calculations on the α^3∑u^＋ state properties of dimer ^7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometry of the α^3∑u^＋ state for ^7Li2 is made at numerous basis sets such as 6-311＋＋G（2df）, cc-PVTZ, 6-311＋＋G（2df, p）, 6-311G（3df,3pd）, 6-311＋＋G（2df,2pd）, D95（3df,3pd）, 6-311＋＋G, DGDZVP, 6-311＋＋G（3df,2pd）, 6-311G（2df,2pd）, D95V＋＋, CEP-121G, 6-311＋＋G（d,p）, 6-311＋＋G（2df, pd） and 6-311＋＋G（3df,3pd） in full active space using a symmetry-adapted-cluster/ symmetry-adapted-cluster configuration-interaction （SAC/SAC=CI） method presented in Gaussian03 program package. The difference of the equilibrium geometries obtained by SPES and by OPT is reported. Analyses show that the results obtained by SPES are more reasonable than those obtained by OPT. We have calculated the complete potential energy curves at those sets over a wide internuclear distance range from about 3.0α0 to 37.0α0, and the conclusion is that the basis set cc-PVTZ is the most suitable one. With the potential obtained at ccopVTZ, the spectroscopic data （Te, De, D0, ωe,ωeХe, αe and Be） are computed and they are 1.006 eV, 338.71 cm^-1, 307.12 cm^-1, 64.88 cm^-1, 3.41 cm^-1, 0.0187 cm^-1 and 0.279 cm^-1, respectively, which are in good agreement with recent measurements. The total 11 vibrational states are found at J=0. Their corresponding vibrational levels and classical turning points are computed and compared with available RKR data, and good agreement is found. One inertial rotation constant （By） and six centrifugal distortion constants （Dr Hv, Lv, My, Nv, and Ov） are calculated. The scattering length is calculated to be -27.138α0, which is in good accord with the experimental data.     

Impurity effects of the Λhyperon in the hypernuclear systems ${}_{{\rm{\Lambda }}}^{25}\mathrm{Mg}$ and ${}_{{\rm{\Lambda }}}^{29}\mathrm{Si}$

Based on the beyond-mean-field Skyrme–Hartree–Fock model, impurity effects of the Λhyperon in the hypernuclear systems ${}_{\,{\rm{\Lambda }}}^{25}$ Mg and ${}_{\,{\rm{\Lambda }}}^{29}$ Si are investigated, respectively. Four cases, in which the Λhyperon occupies the single-particle orbitals ${\rm{\Lambda }}$[000]${\tfrac{1}{2}}^{+}$, ${\rm{\Lambda }}$[110]${\tfrac{1}{2}}^{-}$, ${\rm{\Lambda }}$[101]${\tfrac{3}{2}}^{-}$ and ${\rm{\Lambda }}$[101]${\tfrac{1}{2}}^{-}$, are focused. In each case, the potential energy surface and the energy curves projected on certain angular momenta are employed to show the influence of the Λhyperon on the nuclear core. Beside the shrinkage effect that is induced by the Λhyperon occupying the s_Λ orbital, it is found that the Λhyperon on the p_Λ orbital, ${\rm{\Lambda }}$[110]${\tfrac{1}{2}}^{-}$, drives the nuclear core toward a prolate shape, while the ones on the other two p_Λ orbitals, ${\rm{\Lambda }}$[101]${\tfrac{3}{2}}^{-}$ and ${\rm{\Lambda }}$[101]${\tfrac{1}{2}}^{-}$, drive the nuclear core toward an oblate shape. The energy spectra and the corresponding intra-band E2 transition rates for the rotational bands are given as a prediction for future experiments.     

Observation of four-wave mixing in caesium atoms using a noncycling transition

In this paper the generation of four-wave mixing (FWM) signal using a noncycling transition of caesium atoms is investigated when the pumping laser is locked to the transition $6{\rm S}_{1/2}F=4\to6{\rm P}_{3/2}F'=4$, and meanwhile the probe frequency is scanned across the $6{\rm S}_{1/2}F=4 \to6{\rm P}_{3/2}$ transition. The efficiency of the four-wave mixing signal as a function of the intensity of the pumping beams and the detuning of the pumping beams is also studied. In order to increase the detection efficiency, a repumping laser which is resonant with $6{\rm S}_{1/2} F=3\to 6{\rm P}_{3/2}F'=4$ transition is used. A theoretical model is also introduced, and the theoretical results are in qualitative agreement with experimental ones.     

Fine structure levels of Cl V and their lifetimes

We report a large scale configuration interaction calculation of Cl V by taking account of relativistic effect through the Breit-Pauli approximation. Excitation energies of the lowest 49 fine structure levels relative to the ground state are found to be in good agreement with the NIST recommended data. Oscillator strengths, line strengths and radiative rates for the optically allowed and intercombination transitions among these levels and life times for some relatively longer lived fine structure levels are also reported for this ion. We confirm the interesting result that the life times for the multiplets of and are of the order of microseconds.Received: 28 May 2003, Published online: 12 August 2003PACS: 32.10.Fn Fine and hyperfine structure - 32.70.Cs Oscillator strengths, lifetimes, transition moments - 95.30.Ky Atomic and molecular data, spectra, and spectral parameters (opacities, rotation constants, line identification, oscillator strengths, gf values, transition probabilities, etc.)     

Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

Calculations on the spectroscopic constants and transition properties of the first three states (${\rm a}^{1}\Delta $, ${\rm b}^{1}\Sigma^{+}$, and X$^{3}\Sigma^-$) of the SbH molecule were performed under the relativistic framework using the exact two-component Hamiltonian (X2C). The potential energy curves in the Franck-Condon region were computed and compared with the previous values. Furthermore, the transition dipole moments for the weak spin-forbidden transitions (${\rm b}0^{+}$-X$_{1}0^{+}$, ${\rm b}0^{+}$-X$_{2}$1, X$_{1}0^{+}$-X$_{2}$1, and X$_{2}$1-${\rm a}$2) were reported. The spontaneous radiative lifetime of the ${\rm b}^{1}\Sigma^{+}$ ($\upsilon '=0$) state was calculated as 163.5 $\pm$ 7.5 μs, which is in reasonable agreement with the latest experimental value of 173 $\pm$ 3 μs. The spontaneous radiative lifetimes of the X$_{2}$1 ($\upsilon '=0$) state and the ${\rm a}$2 ($\upsilon '=0$) state were calculated to be 48.6 s and $\sim 8 $ ms, respectively. Our study is expected to be a benchmark transition property computation for comparison with other theoretical and experimental results. The datasets presented in this paper, including the transition dipole moments, are openly available at https://dx.doi.org/10.11922/sciencedb.j00113.00018.     

Fougerite FeII − III oxyhydroxycarbonate in environmental chemistry and nitrate reduction

The identification of the fougerite mineral responsible for the bluish-green shade of gleysols in aquifers as being the Fe^II???III oxyhydroxycarbonate $\text{GR}(\text{CO}_{3}^{2-})^*$ of formula, $[\text{Fe}^{\rm II}_{6x}\text{Fe}^{\rm III}_{6(1 - x)}\text{O}_{12}\text{H}_{2(7-3x)}]^{2+}\bullet[\text{CO}_{3}^{2-}\bullet3\text{H}_{2}\text{O}]^{2-}$ where the ferric molar ratio x = [Fe^III/Fe_total] is restricted to the domain [1/3–2/3] induces to study the reactivity of the synthetic green rust for reducing some major pollutants. The oxidation within the solid compound $\text{GR}(\text{CO}_{3}^{2-})^*$ in the presence of nitrates is followed by miniaturized Mössbauer spectrometer (MIMOS). Ratio x = [Fe^III/Fe_total] increases up to 0.67 where $\text{GR}(\text{CO}_{3}^{2-})^*$ transforms gradually into magnetite. This could well explain the composition variability of fougerite occurrences.     

激光冷却SH~–阴离子的理论研究

本文采用多组态相互作用及Davidson修正方法和全电子基组计算了SH~-阴离子的X~1∑~+,a~3∏和A~1∏态的势能曲线、电偶极矩和跃迁偶极矩.计算的光谱常数与实验值及已有的理论值符合得很好.在计算中考虑了自旋-轨道耦合效应.计算得到a~3∏_1(v'=0)?X~1∑_(0+)~+(v"=0)和A~1∏_1(v'=0)?X~1Σ_(0+)~+(v"=0)跃迁具有高对角分布的弗兰克-康登因子,分别为0.9990和0.9999;计算得到a~3∏_1和A~1∏_1态的自发辐射寿命分别为1.472和0.188 ms.A~1∏_1?X~1∑_(0+)~+跃迁存在中间态a~3∏_(0+)和a~3∏_1,但中间态对激光冷却SH~-阴离子的影响可以忽略.分别利用a~3∏_1(v'=0)? X~1∑_(0+)~+(v"=0)和A~1∏_1(v'=0)? X~1∑_(0+)~+(v"=0)跃迁构建了准闭合的能级系统,冷却所需的激光波长分别为492.27和478.57 nm.最后预测了激光冷却SH~-阴离子能达到的多普勒温度和反冲温度.这些结果为进一步实验提供了理论参数.     

High energy electron radiation effect on Ni/4H-SiC SBD and Ohmic contact

The Ni/4H-SiC Schottky barrier diodes (SBDs) and transfer length method (TLM) test patterns of Ni/4H-SiC Ohmic contacts were fabricated, and irradiated with 1~MeV electrons up to a dose of 3.43× 10¹⁴~e/cm^-2. After radiation, the forward currents of the SBDs at 2~V decreased by about 50%, and the reverse currents at -200~V increased by less than 30%. Schottky barrier height (φ _B ) of the Ni/4H-SiC SBD increased from 1.20~eV to 1.21~eV under 0~V irradiation bias, and decreased from 1.25~eV to 1.19~eV under -30~V irradiation bias. The degradation of φ _B could be explained by the variation of interface states of Schottky contacts. The on-state resistance (R_s) and the reverse current increased with the dose, which can be ascribed to the radiation defects in bulk material. The specific contact resistance (\rho_c) of the Ni/SiC Ohmic contact increased from 5.11× 10⁵~Ωega.cm² to 2.97× 10^-4~Ωega.cm².     

Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X1∑+g state of sodium dimer

The density functional theory (B3LYP, B3P86) and the quadratic configuration-interaction method including single and double substitutions (QCISD(T), QCISD) presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance $R_{\rm e}$, the dissociation energy $D_{\rm e }$ and the harmonic frequency $\omega _{\rm e}$ for the $X{}^{1}\Sigma^{ + }_{\rm g}$ state of sodium dimer in a number of basis sets. The conclusion is gained that the best $R_{\rm e}$, $D_{\rm e}$ and $\omega _{\rm e}$ results can be attained at the QCISD/6-311G(3df,3pd) level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0~nm and is fitted to the analytic Murrell--Sorbie function. The spectroscopic parameters $D_{\rm e}$, $D_{0}$, $R_{\rm e}$, $\omega _{\rm e}$, $\omega _{\rm e}\chi _{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e}$ are calculated to be 0.7219~eV, 0.7135~eV, 0.31813~nm, 151.63~cm$^{ - 1}$, 0.7288~cm$^{ - 1}$, 0.000729~cm$^{ - 1}$ and 0.1449~cm$^{ - 1}$, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G(3df,3pd) level of theory, a total of 63 vibrational states is found when $J=0$ by solving the radial Schr\"{o}dinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants ($D_{\upsilon }\, H_{\upsilon }$, $L_{\upsilon }$, $M_{\upsilon }$, $N_{\upsilon }$ and $O_{\upsilon })$ are reported for the first time for the first 31 vibrational states when $J=0$.     

Isotopic effect of Cl2+ rovibronic spectra in the A-X system

This paper studies the isotopic effect of Cl2+ rovibronic spectra in the A2Πu(Ω=1/2) X 2Πg(Ω= 1/2) system.Based on the experimental results of the molecular constants of 35 Cl2+,it calculates the vibrational isotope shifts of the(2,7) and(3,7) band between the isotopic species 35 Cl+2,35 Cl 37 Cl+and 37 Cl2+,and estimates the rotational constants of both A 2 Π u and X 2 Π g states for the minor isotopic species 35 Cl 37 Cl+and 37 Cl2+.The experimental results of the spectrum of 35 Cl 37 Cl+(3,7) band proves the above mentioned theoretical calculation.The molecular constants and thus resultant rovibronic spectrum for 37 Cl2+ were predicted,which will be helpful for further experimental investigation.     

Critical radius and dipole polarizability for a confined system

The analytical transfer matrix method (ATMM) is applied to calculating the critical radius $r_{\rm c}$ and the dipole polarizability $\alpha_{\rm d}$ in two confined systems: the hydrogen atom and the Hulth\'{e}n potential. We find that there exists a linear relation between $r_{\rm c}^{1/2}$ and the quantum number $n_{r}$ for a fixed angular quantum number $l$, moreover, the three bounds of $\alpha_{\rm d}$ ($\alpha_{\rm d}^{K}$, $\alpha_{\rm d}^{B}$, $\alpha_{\rm d}^{U}$) satisfy an inequality: $\alpha_{\rm d}^{K}\leq\alpha_{\rm d}^{B}\leq\alpha_{\rm d}^{U}$. A comparison between the ATMM, the exact numerical analysis, and the variational wavefunctions shows that our method works very well in the systems.     

Multijet production in neutral current deep inelastic scattering at HERA and determination of $\alpha_s$

Multijet production rates in neutral current deep inelastic scattering have been measured in the range of exchanged boson virtualities . The data were taken at the ep collider HERA with centre-of-mass energy using the ZEUS detector and correspond to an integrated luminosity of . Jets were identified in the Breit frame using the k_T cluster algorithm in the longitudinally invariant inclusive mode. Measurements of differential dijet and trijet cross sections are presented as functions of jet transverse energy ( ), pseudorapidity ( ) and Q² with and . Next-to-leading-order QCD calculations describe the data well. The value of the strong coupling constant , determined from the ratio of the trijet to dijet cross sections, is . Received: 1 April 2005, Revised: 28 June 2005, Published online: 30 August 2005     

Geometric quantities of lower doubly excited bound states of helium

Expectation values of single electron and interelectronic geometric quantities such as $\langle r\rangle$, $\langle r_{12}\rangle$, $\langle r_<\rangle$, $\langle r_>\rangle$, $\langle \cos\theta_{12}\rangle$ and $\langle \theta_{12}\rangle$ are calculated for doubly excited $2{\rm p}n{\rm p}\,{}^1P^{\,\rm e}\,(3\leq n\leq5),\, 2{\rm p}n{\rm p}\,{}^3\!P^{\,\rm e}\,(2\leq n\leq5)$ and $2{\rm p}n{\rm d}\,{}^{1,3}D^{\,\rm o}\,(3\leq n\leq5)$ states of helium using Hylleraas-$B$-spline basis set. The energy levels converge to at least 10 significant digits in our calculations. The extrapolated values of geometric quantities except for $\langle \theta_{12}\rangle$ reach 10 significant digits as well; $\langle \theta_{12}\rangle$ reaches at least 7 significant digits using a multipole expansion approach. Our results provide a precise reference for future research.     

Constraints on $H_0$ from WMAP and BAO Measurements *

We report the constraints of $H_0$ obtained from Wilkinson Microwave Anisotropy Probe (WMAP) 9-year data combined with the latest baryonic acoustic oscillations (BAO) measurements. We use the BAO measurements from 6dF Galaxy Survey (6dFGS), the SDSS DR7 main galaxies sample (MGS), the BOSS DR12 galaxies, and the eBOSS DR14 quasars. Adding the recent BAO measurements to the cosmic microwave background (CMB) data from WMAP, we constrain cosmological parameters $\Omega_m=0.298\pm0.005$, $H_0=68.36^{+0.53}_{-0.52} {\rm km}\cdot {\rm s}^{-1}\cdot {\rm Mpc}^{-1}$, $\sigma_8=0.8170^{+0.0159}_{-0.0175}$ in a spatially flat $\Lambda$ cold dark matter ($\Lambda$CDM) model, and $\Omega_m=0.302\pm0.008$, $H_0=67.63\pm1.30 {\rm km}\cdot{\rm s}^{-1}\cdot {\rm Mpc}^{-1}$, $\sigma_8=0.7988^{+0.0345}_{-0.0338}$ in a spatially flat $w$CDM model, respectively. Our measured $H_0$ results prefer a value lower than 70 ${\rm km}\cdot {\rm s}^{-1}\cdot{\rm Mpc}^{-1}$, consistent with the recent data on CMB constraints from Planck (2018), but in $3.1$ and $3.5\sigma$ tension with local measurements of SH0ES (2018) in $\Lambda$CDM and $w$CDM framework, respectively. Our results indicate that there is a systematic tension on the Hubble constant between SH0ES and the combination of CMB and BAO datasets.     

Theoretical study on the transition properties of AlF

Potential energy curves of the X$^{1}\Sigma ^{+}$ and A$^{1}\Pi $ states of the AlF molecule are studied through the combination of the multi-reference configuration interaction (MRCI) approach and Davidson corrections (MRCI$+$Q). The AWCV5Z basis set is employed in the calculations. The transition dipole moments (TDMs) of the A$^{1}\Pi \leftrightarrow {\rm X}^{1}\Sigma^{+}$ transition are explored based on the AWCV5Z basis set and (4, 2, 2, 0) active space. The Schrödinger equation is solved via the LEVEL 8.2 program, and the vibrational levels and rotational constants of the X$^{1}\Sigma^{+}$ and A$^{1}\Pi $ states are calculated. It is shown that the AlF molecule has high diagonal Franck-Condon factors ($f_{00}=0.9949$ and $f_{11}=0.9854$) and large Einstein coefficients for the transition of A$^{1}\Pi {(\nu }'=0)\leftrightarrow {\rm X}^{1}\Sigma^{+}{\rm (\nu }'=0)$. In addition, the radiative lifetimes of the vibrational levels are close to 10$^{-9}$ s for the A$^{1}\Pi $ state. The line intensities of the A$^{1}\Pi {\rm (\nu }'=4-15)\leftrightarrow {\rm X}^{1}\Sigma^{+}{\rm (\nu }'=0)$ transitions are also calculated. The calculated TDMs and transition probabilities in this work are credible and provide some guidance for the study of similar transitions, particularly for exploring interstellar space.     

Lowest- Q2 measurement of the γp → Δ reaction: Probing the pionic contribution

To determine nonspherical angular-momentum amplitudes in hadrons at long ranges (low Q²), data were taken for the p(ˉe, e'p)π⁰ reaction in the Δ region at Q ² = 0.060 (GeV/c)² utilizing the magnetic spectrometers of the A1 Collaboration at MAMI. The results for the dominant transition magnetic dipole amplitude and the quadrupole to dipole ratios at W = 1232 MeV are , Re( )%, and Re( )%. These disagree with predictions of constituent quark models but are in reasonable agreement with lattice calculations with nonlinear (chiral) pion mass extrapolations, with chiral effective field theory, and with dynamical models with pion cloud effects. These results confirm the dominance, and general Q² variation, of the pionic contribution at large distances.