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1.
The structures and properties of Wn (n=2--14) clusters were
studied by using the density functional theory (DFT) at LSDA level. The
most stable structures of Wn (n=2--14) clusters with global
minimum were determined. The average binding energy (Eb), the
first and second difference of total energy (\itδ E,
\itδ2E), the vertical detachment energy (VDE), and the
HOMO-LUMO gap versus the size were also discussed. The abrupt
decrease of VDE and HOMO-LUMO gap at size n=8 and 10 implied
that tungsten clusters of W8 and W10 appeared to have
metallic features. These changes were also accompanied by the
delocalization of electron charge density and the strong
hybridization between 5d and 6s orbits in W8 and W_10
clusters. Our results are in good agreement with the available
experimental data. 相似文献
2.
This paper calculates the transition wavelengths and probabilities
of the two-electron and one-photon (TEOP) transition from the
$(3{\rm s}^{-1}_{1/2}4{\rm d}_{j})_{J=1,2}$ to $(3{\rm
p}^{-1}_{3/2}4{\rm s}_{1/2})_{J=1}$ and the $(3{\rm
p}^{-1}_{1/2}4{\rm s}_{1/2})_{J=1}$ to $(3{\rm d}^{-1}_{j}4{\rm
d}_{j'})_{J=1,2}$ for highly charged Ni-like ions with atomic number
$Z$ in the range $47\leq Z\leq92$. In the calculations, the
multi-configuration Dirac--Fock method and corresponding program
packages GRASP92 and REOS99 were used, and the relativistic effects,
correlation effects and relaxation effects were considered
systematically. It is found that the TEOP transitions are very
sensitive to the correlation of electrons, and the probabilities
will be enhanced sharply in some special $Z$ regions along the
isoelectronic sequence. The present TEOP transition wavelengths are
compared with the available data from some previous publications,
good agreement is obtained. 相似文献
3.
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. 相似文献
4.
Chengdong Zhou 《中国物理 B》2022,31(3):30301-030301
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. 相似文献
5.
Using a neutral N2 beam as target,this paper studies the dissociation of N2+ in intense femtosecond laser fields(45 fs,~1×10 16 W/cm 2) at the laser wavelength of 800 nm based on the time-of-flight mass spectra of N + fragment ions.The angular distributions of N+ and the laser power dependence of N + yielded from different dissociation pathways show that the dissociation mechanisms mainly proceed through the couplings between the metastable states(A,B and C) and the upper excited states of N2+.A coupling model of light-dressed potential energy curves of N+2 is used to interpret the kinetic energy release of N+. 相似文献
6.
《中国物理 B》2021,30(5):53102-053102
The energy levels, transition energies, transition probabilities, weighted oscillator strengths, and line strengths of Lilike ions(Z = 7–11) in dense plasmas are investigated in this work. The relativistic effects and electron correlation effects are described by the MCDHF method. The ion sphere model is applied to include the dense plasma screening effect. The ground configuration 1 s~22 s and the excited 1 s~22 p, 1 s~23 l(l = 0–2) are considered. The configuration sets are enlarged until n = 7 where the calculated energy levels have converged. The critical free electron densities of 1 s~23 d states are estimated.Except for 1 s~23 s–1 s~23 p transitions, the transition energies for Δn = 0 increase, and for Δn ≠ 0 decrease with increasing free electron densities. For 1 s~23 s–1 s~23 p transitions, the spectra show blue-shift at lower free electron densities and red-shift at higher free electron densities, and the energy level crossing phenomens are observed at higher free electron densities. 相似文献
7.
《The European Physical Journal C - Particles and Fields》2004,37(4):421-431
The Pauli exclusion principle (PEP) has been tested for nucleons (n,p) in
and
nuclei, using the results of background measurements with the prototype of the Borexino detector, the Counting Test Facility (CTF). The approach consisted of a search for
, n, p and/or
s emitted in a non-Paulian transition of 1P- shell nucleons to the filled 1S
1/2 shell in nuclei. Similarly, the Pauli-forbidden
decay processes were searched for. Due to the extremely low background and the large mass (4.2 tons) of the CTF detector, the following most stringent up-to-date experimental bounds on PEP violating transitions of nucleons have been established:
,
,
,
,
and
, all at
C.L.Received: 18 June 2004, Published online: 1 October 2004PACS:
11.30.-j, 24.80. + y, 23.20.-g, 27.20. + nG. Bellini: SpokesmanL. Cadonati: Now at Massachusetts Institute of Technology, NW17-161, 175 Albany St. Cambridge, MA 02139O. Dadoun: Marie Curie fellowship at LNGS
Correspondence to: A. Derbin. On leave of absence from St. Petersburg Nuclear Physics Inst. - Gatchina, RussiaM. Deutsch: DeceasedR. Ford: No w at Sudbury Neutrino Observatory, INCO Creighton Mine, P.O.Box 159 Lively, Ontario, Canada, P3Y 1M3B. Freudiger: Marie Curie fellowship at LNGS. Now at Institute for Nuclear Physics, Forschungszentrum Karlsruhe, Postfach 3640, 76021 KarlsruheS. Gazzana: GLIMOSV.V. Kobychev: Now at Institute for Nuclear Research, Prospekt Nauki 47, MSP 03680, Kiev, UkraineG. Korga: On leave of absence from KFKI-RMKI, Konkoly Thege ut 29-33 H-1121 Budapest, HungaryC. Lendvai: Marie Curie fellowship at LNGSP. Lombardi: Detector installation managerA. Martemianov: DeceasedV. Muratova: On leave of absence from St. Petersburg Nuclear Physics Inst. - Gatchina, RussiaL. Niedermeier: Marie Curie fellowship at LNGSL. Papp: On leave of absence from KFKI-RMKI, Konkoly Thege ut 29-33 H-1121 Budapest, HungaryR.S. Raghavan: Present Address: Department of Physics, Virginia Polytechnic Institute and State University, Blacksburg VA 24061G. Ranucci: Project managerC. Salvo: Operational manager
Correspondence to: O. SmirnovA. Sonnenschein: Center for Cosmological Physics, University of Chicago, 933 E.56th St., Chicago, IL 60637 相似文献
8.
A. Ehresmann W. Kielich L. Werner Ph. V. Demekhin D. V. Omel''yanenko V. L. Sukhorukov K.-H. Schartner H. Schmoranzer 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,45(2):235-246
Dispersed fluorescence from fragments formed after the de-excitation of the
1s-1π* resonances of N*O and NO* has been
measured in the spectral range of 118–142 nm. This range is dominated by
lines of atomic nitrogen and oxygen fragments and by the
bands in the NO+ ion which result from the participator Auger decay of the 1s-1π* resonances.
Ab-initio calculations of the transition probabilities between vibrational
levels during the reaction NO
N*O
⇒ NO
were used to explain the observed intensity dependence for the
fluorescence bands on the exciting-photon energy across
the resonances and on both v′ and v′′
vibrational quantum numbers. The multiplet structure of the 1s-1π* resonance and lifetime vibrational interference explain the observed exciting-photon energy dependence of the
fluorescence
intensity. A strong spin-orbit coupling between singlet and triplet states
of NO+ is proposed to reduce additional cascade population of the
state via radiative transitions from the
and
states and to explain
remaining differences between measured and calculated integral fluorescence
intensities. 相似文献
9.
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 $X^{2}\Pi _{3/2}$. 相似文献
10.
Signals of ultracold plasma are observed by two-photon
ionization of laser-cooled caesium atoms in a magneto-optical trap.
Recombination of ions and electrons into Rydberg atoms during the
expansion of ultracold plasma is investigated by using
state-selective field ionization spectroscopy. The dependences of
recombination on initial electron temperature (1--70 K) and initial
ion density ($ \sim $10$^{10}$ cm$^{ - 3})$ are investigated. The
measured dependence on initial ion density is $N^{1.547\pm 0.004}$
at a delay time of 5 $\mu $s. The recombination rate rapidly
declines as initial electron temperature increases when delay time
is increased. The distributions of Rydberg atoms on different values
of principal quantum number $n$, i.e. $n=30$--60, at an initial
electron temperature of 3.3 K are also investigated. The main
experimental results are approximately explained by the three-body
recombination theory. 相似文献
11.
Potential energy curves and analytical potential energy functions of the metastable states of B2^++ 下载免费PDF全文
The multi-reference configuration interaction method and aug-cc-pvqz (AVQZ) have been used to calculate potential energy curves (PECs) of the singlet and triplet states of the riu and rig symmetry of B2++. All of the four states (^l∏u, ^1∏g, ^3∏u and ^3∏g) are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions (APEFs) of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion. 相似文献
12.
量化计算是理论研究分子的重要手段,对于具有高对称群的分子,采用子群计算是常用的方法.分子的电子态或分子轨道等的对称性在子群的表示中会出现重迭,从而不能从子群的结果直接给出电子态或分子轨道对称性的归属.本文以如何判断SF6基态1 A_(1g)的电子组态中最高占据轨道的对称性为例来解决这个问题.针对某些文献中的SF6基态1 A1g的电子组态中,最高占据轨道对称性是T_(1g)却写成T_(2g)的问题,采用Molpro量化计算软件,对SF6基态的平衡结构,进行了HF/6-311G*计算,得到了能量三重简并的最高占据轨道的函数表达式,进而运用O_h群的对称操作作用在三个轨道函数上,得到各操作的矩阵表示,于是得到特征标,最后确定了最高占据轨道为T_(1g)对称性. 相似文献
13.
Role of the Λ(1600) is studied in the ${K}^{-}p\to {\rm{\Lambda }}{\pi }^{0}{\pi }^{0}$ reaction by using the effective Lagrangian approach near the threshold. We perform a calculation for the total and differential cross sections by considering the contributions from the Λ(1600) and Λ(1670) intermediate resonances decaying into ${\pi }^{0}{{\rm{\Sigma }}}^{* 0}(1385)$ with ${{\rm{\Sigma }}}^{* 0}(1385)$ decaying into ${\pi }^{0}{\rm{\Lambda }}$. Additionally, the non-resonance process from u-channel nucleon pole is also taken into account. With our model parameters, the current experimental data on the total cross sections of the ${K}^{-}p\to {\rm{\Lambda }}{\pi }^{0}{\pi }^{0}$ reaction can be well reproduced. It is shown that we really need the contribution from the Λ(1600) with spin-parity ${J}^{P}=1/{2}^{+}$, and that these measurements can be used to determine some of the properties of the Λ(1600) resonance. Furthermore, we also plot the π0Λ invariant mass distributions which could be tested by the future experimental measurements. 相似文献
14.
Structure of continuous matrix product operator for transverse field Ising model: An analytic and numerical study 下载免费PDF全文
Yueshui Zhang 《中国物理 B》2022,31(11):110205-110205
We study the structure of the continuous matrix product operator (cMPO)[1] for the transverse field Ising model (TFIM). We prove TFIM's cMPO is solvable and has the form $T=\rm{e}^{-\frac{1}{2}\hat{H}_{\rm F}}$. $\hat{H}_{\rm F}$ is a non-local free fermionic Hamiltonian on a ring with circumference $\beta$, whose ground state is gapped and non-degenerate even at the critical point. The full spectrum of $\hat{H}_{\rm F}$ is determined analytically. At the critical point, our results verify the state-operator-correspondence[2] in the conformal field theory (CFT). We also design a numerical algorithm based on Bloch state ansatz to calculate the low-lying excited states of general (Hermitian) cMPO. Our numerical calculations coincide with the analytic results of TFIM. In the end, we give a short discussion about the entanglement entropy of cMPO's ground state. 相似文献
15.
An interaction potential for an N2(X1σg+) molecule is constructed by using the highly accurate
valence internally contracted multireference configuration
interaction method and the largest basis set, aug-cc-pV6Z, in the
valence range. The potential is used to investigate the elastic
scattering of two N atoms at energies from 1.0× 10-11
to 1.0× 10-4 a.u. The derived total elastic cross
sections are very large and almost constant at ultralow
temperatures, and the shape of total elastic cross section curve is
mainly dominated by the s-partial wave at very low collision
energies. Three shape resonances are found in the total elastic
cross sections. Concretely, the first one is very sharp and strong.
It results from the g-partial-wave contribution and the resonant
energy is 3.645× 10-6 a.u. The second one is contributed
by the h-partial wave and the resonant energy is 1.752× 10-5 a.u. This resonance is broadened by those from the d- and
f-partial waves. The third one comes from the l = 6 partial wave
contribution and the resonant energy is 3.522× 10-5 a.u.
This resonance is broadened by those from the g- and h-partial
waves. The N2(X1σg+) molecular
parameters, which are determined at the current theoretical level,
achieve very high accuracy due to the employment of the largest
correlation-consistent basis set in the valence range. 相似文献
16.
Investigation of analytical harmonic frequency and potential energy function,vibrational levels for the X^2∑^+ and A^2Л states of CN radical 下载免费PDF全文
This paper calculates the equilibrium structure and the potential energy functions of the ground state (X^2∑^+) and the low lying excited electronic state (A^2Л) of CN radical are calculated by using CASSCF method. The potential energy curves are obtained by a least square fitting to the modified Murrell-Sorbie function. On the basis of physical theory of potential energy function, harmonic frequency (ωe) and other spectroscopic constants (ωeχe, βe and αe) are calculated by employing the Rydberg-Klei-Rees method. The theoretical calculation results are in excellent agreement with the experimental and other complicated theoretical calculation data. In addition, the eigenvalues of vibrational levels have been calculated by solving the radial one-dimensional SchrSdinger equation of nuclear motion using the algebraic method based on the analytical potential energy function. 相似文献
17.
Based on the weakest bound electron potential model
theory, the Rydberg energy levels and quantum defects of
the $np^{2}$P$^{\circ}_{1 / 2}$ ($n$ = 7--50) and $np^{2}$P$^{\circ}_{3 / 2}$ ($n$ =7--50) spectrum series for
the francium atom are calculated. The calculated results are in
excellent agreement with the 48 measured levels, and 40 energy
levels for highly excited states are predicted. 相似文献
18.
The identification of the fougerite mineral responsible for the bluish-green shade of gleysols in aquifers as being the FeII???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 = [FeIII/Fetotal] 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 = [FeIII/Fetotal] 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. 相似文献
19.
Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule 下载免费PDF全文
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. 相似文献
20.
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. 相似文献