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1.
余本海  戴启润  施德恒  刘玉芳 《中国物理》2007,16(10):2962-2967
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 $J=0$.  相似文献   

2.
Zeyu Zhang 《中国物理 B》2022,31(4):47305-047305
Epitaxial Mn$_{4}$N films with different thicknesses were fabricated by facing-target reactive sputtering and their anomalous Hall effect (AHE) is investigated systematically. The Hall resistivity shows a reversed magnetic hysteresis loop with the magnetic field. The magnitude of the anomalous Hall resistivity sharply decreases with decreasing temperature from 300 K to 150 K. The AHE scaling law in Mn$_{4}$N films is influenced by the temperature-dependent magnetization, carrier concentration and interfacial scattering. Different scaling laws are used to distinguish the various contributions of AHE mechanisms. The scaling exponent $\gamma > 2$ for the conventional scaling in Mn$_{4}$N films could be attributed to the residual resistivity $\rho_{xx0}$. The longitudinal conductivity $\sigma_{xx}$ falls into the dirty regime. The scaling of $\rho_{\rm AH}=\alpha \rho_{xx0} +b\rho_{xx}^{n}$ is used to separate out the temperature-independent $\rho_{xx0}$ from extrinsic contribution. Moreover, the relationship between $\rho_{\rm AH}$ and $\rho_{xx}$ is fitted by the proper scaling to clarify the contributions from extrinsic and intrinsic mechanisms of AHE, which demonstrates that the dominant mechanism of AHE in the Mn$_{4}$N films can be ascribed to the competition between skew scattering, side jump and the intrinsic mechanisms.  相似文献   

3.
岳现房  程杰  李宏  张永强  Emilia L. Wu 《中国物理 B》2010,19(4):43401-043401
The product polarizations of the title reactions are investigated by employing the quasi-classical trajectory (QCT) method. The four generalized polarization-dependent differential cross-sections (PDDCSs) $({2\pi } / \sigma )(\d\sigma _{00} / \d\omega _t )$, $({2\pi } / \sigma )(\d\sigma _{20} / \d\omega _t )$, $({2\pi } / \sigma )(\d\sigma _{22 + } / \d\omega _t )$, and $({2\pi } / \sigma )(\d\sigma _{21 - } / \d\omega _t )$ are calculated in the centre-of-mass frame. The distribution of the angle between ${{\bm k}}$ and ${{\bm j^\prime }}$, $P(\theta _r )$, the distribution of the dihedral angle denoting ${{\bm k}}${--}$\bm k^\prime $--$\bm j^\prime $ correlation, $P(\phi _r )$, as well as the angular distribution of product rotational vectors in the form of polar plots $P(\theta _r ,\phi _r )$ are calculated. The isotope effect is also revealed and primarily attributed to the difference in mass factor between the two title reactions.  相似文献   

4.
在室温条件下的激光晶体MgF2单晶中,实验发现含有130多条峰的电子自旋共振(ESR)波谱。两个样品分别取自MgF2单晶生长放肩的尖锥部位和MgF2:Co晶体.两个样品都没有经过任何辐照处理。两个样品具有相同的各向异性谱,说明掺入的Co2+离子引发了与MgF2单晶放肩部位相同的位错缺陷,产生了相同的多核固体自由基。这些顺磁固体自由基稳定且寿命长,产生的ESR信号是各向异性的。经初步计算拟合,谱线是由三种不同的多核自由基产生的。当磁场方向与晶体的[100]或[010]方向平行时,样品的ESR信号出现在磁场从0.2292特斯拉(T)到0.4654T的0.2362T范围内(相当于能带宽度为0.233eV)。最窄的线宽DH约为0.00128特斯拉,DH相当于相邻的能级差,是非常小的,仅有1.85×10-7eV 或1.46×10-3cm-1。这一事实表明其基态简并度是相当高的,在不太高的直流磁场下几乎是一个由准连续的能级组成的能带。这有可能成为可调谐的固体激光介质的新基点。  相似文献   

5.
郝延明  周严  赵淼 《中国物理》2005,14(7):1449-1452
通过X-射线衍射及磁测量手段研究了Dy2AlFe13Mn3化合物的结构及磁性质。研究结果表明Dy2AlFe13Mn3化合物具有六角相的Th2Ni17型结构。通过X-射线热膨胀测定法发现Dy2AlFe13Mn3化合物在245到344K的温度范围内存在负热膨胀现象,其平均热膨胀系数为α=-1.1×10-4K-1K-1。在105到360K的温度范围内,通过比较磁性状态下的晶胞参数和由高温顺磁状态外延得到的低温顺磁状态下的晶胞参数间的差别计算了Dy2AlFe13Mn3化合物的本征磁致伸缩。结果表明Dy2AlFe13Mn3化合物的本征体磁致伸缩ωS在105到245K的温度范围内随着温度的升高而增大,由105K时的7.0×10-3 增加到245K时的9.1×10-3。随着温度的进一步升高,ωS反而减小。沿c轴方向的本征线磁致伸缩λc随着温度的升高而减小。基面内的本征线磁致伸缩λa在105到270K的温度范围内随着温度的升高而增大,从105K时的0.8×10-3增大到270K时的3.4×10-3,然后随着温度的进一步升高而减小。  相似文献   

6.
Interaction potential of the SiD(X2Π) radical is constructed by using the CCSD(T) theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the valence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present D0, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm-1, 0.07799 cm-1 and 3.8717 cm-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J=0 by solving the radial Schro¨dinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J=0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0×10-11–1.0×10-3 a.u. when the two atoms approach each other along the SiD(X2Π) potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10-5, 4.0×10-5, 6.45×10-5 and 5.5×10-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the s partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.  相似文献   

7.
Interested in electromagnetic waves inside plasmas with known dielectric properties, we prove that Courant-Hilbert fields of the focus wave mode type can propagate in a steady-state, isotropic, neutral plasma which is in fact a dielectric with the refractive index where is the plasma frequency. We also prove that neutral, isotropic plasmas with memory behave for harmonic plane waves as a time reversal mirror when the memory function is a decreasing exponential.Received: 1 December 2003, Published online: 16 March 2004PACS: 42.25.Bs Wave propagation, transmission and absorption - 52.35.Hr Electromagnetic waves (e.g., electron-cyclotron, Whistler, Bernstein, upper hybrid, lower hybrid) - 52.27.Aj Single-component, electron-positive-ion plasmas  相似文献   

8.
Transverse momentum ( ) spectra measured by the PHENIX experiment at RHIC in Au + Au, d + Au and pp collisions at and in Au + Au collisions at are presented. A suppression of the yield of high hadrons in central Au + Au collisions by a factor 4-5 at is found relative to the pp reference scaled by the nuclear overlap function . In contrast, direct photons are not suppressed in central Au + Au collisions and no suppression of high particles can be seen in d + Au collisions. This leads to the conclusion that the dense medium formed in central Au + Au collisions is responsible for the suppression. Arrival of the final proofs: 30 June 2005 PACS: 25.75.Dw  相似文献   

9.
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   

10.
11.
Tian Lu 《中国物理 B》2022,31(12):126101-126101
Cyclocarbon fully consists of sp-hybridized carbon atoms, which shows quite unusual electronic and geometric structures compared to common molecules. In this work, we systematically studied strain energy (SE) of cyclocarbons of different sizes using regression analysis method based on electronic energies evaluated at the very accurate DLPNO-CCSD(T)/cc-pVTZ theoretical level. In addition, ring strain of two systems closely related to cyclocarbon, boron nitride (BN) ring, and cyclic polyacetylene (c-PA), is also explored. Very ideal relationships between SE and number of repeat units ($n)$ are built for cyclo[2$n$]carbon, B$_{n}$N$_{n}$, and [2$n$]c-PA as ${\rm SE} = 555.0\cdot n^{-1}$, 145.1$\cdot n^{-1}$, and 629.8$\cdot n^{-1}$ kcal$\cdot $mol$^{-1}$, respectively, and the underlying reasons of the difference and similarity in their SEs are discussed from electronic structure perspective. In addition, force constant of harmonic potential of C-C-C angles in cyclocarbon is derived based on SE values, the result is found to be 56.23 kcal$\cdot $mol$^{-1}\cdot $rad$^{-2}$. The possibility of constructing homodesmotic reactions to calculate SEs of cyclocarbons is also explored in this work, although this method is far less rigorous than the regression analysis method, its result is qualitatively correct and has the advantage of much lower computational cost. In addition, comparisons show that $\omega $B97XD/def2-TZVP is a good inexpensive alternative to the DLPNO-CCSD(T)/cc-pVTZ for evaluating energies used in deriving SE, while the popular and very cheap B3LYP/6-31G(d) level should be used with caution for systems with global electron conjugation such as c-PA.  相似文献   

12.
Terahertz radiation generation by second-order nonlinear mixing of laser $ (\omega_{1} ,\,\vec{k}_{1} ) $ and its frequency shifted second harmonic $ \omega_{2} = 2\omega_{1} - \omega ,\,\,\vec{k}_{2} \, $ $ (\omega \ll \omega_{1} ) $ in a plasma, in the presence of an obliquely inclined density ripple of wave number $ \vec{q} $ , are investigated. The lasers exert ponderomotive force on electrons and drive density perturbations at $ (2\omega_{1} ,\,2\vec{k}_{1} - \vec{q}) $ and $ (\omega_{1} - \omega_{2} ,\,\vec{k}_{1} - \vec{k}_{2} - \vec{q}) $ . These perturbations beat with the electron oscillatory velocities due to the lasers to produce a nonlinear current at $ \omega ,\,\vec{k} = 2\vec{k}_{1} - \vec{k}_{2} - \vec{q} $ , resonantly driving the terahertz radiation when $ \vec{q} $ satisfies the phase matching condition. The radiated THz intensity depends on the relative polarization of the lasers and scales as the square of intensity of the fundamental laser and linearly with the square root of the intensity of the second harmonic. The THz emission is maximized when the polarization of the lasers is aligned. These results are consistent with the recent experimental results.  相似文献   

13.
Ute Bahr 《Annalen der Physik》1977,489(4):267-285
Effective Elastic Properties of Finite Heterogeneous Media - Application to Rayleigh-waves Rayleigh waves in a heterogeneous material (multiphase mixtures, composite materials, polycrystals) are governed by integrodifferential equations derived by the aid of known methods for infinite heterogeneous media. According to this wave equation the velocity depends on the frequency, and the waves are damped. After some simplifications (isotropy, nonrandom elastic constants) the following is obtained: if the fluctuations of the mass density are restricted to the vicinity of the boundary, the frequency dependent part of the velocity behaves like \documentclass{article}\pagestyle{empty}\begin{document}$ \frac{{l^3 \omega ^3}}{{{\mathop c\limits^\circ} _t^3}} $\end{document} and the damping is proportional to \documentclass{article}\pagestyle{empty}\begin{document}$ \frac{{l^4 \omega ^5}}{{{\mathop c\limits^\circ} _t^5}} $\end{document}, whereas \documentclass{article}\pagestyle{empty}\begin{document}$ \frac{{l^2 \omega ^2}}{{{\mathop c\limits^\circ} _t^2}} $\end{document} respectively \documentclass{article}\pagestyle{empty}\begin{document}$ \frac{{l^3 \omega ^4}}{{{\mathop c\limits^\circ} _t^4}} $\end{document} is found if the fluctuations are present in the whole half-space. From this it is seen, what assumptions are necessary to describe the waves by differential equations with frequenc y-dependent mass density.  相似文献   

14.
阎世英  鲍文胜 《中国物理》2007,16(12):3675-3680
The density functional theory (DFT)(b3p86) of Gaussian 03 has been used to optimize the structure of the Co$_{2}$ molecule, a transition metal element molecule. The result shows that the ground state for the Co$_{2}$ molecule is a 7-multiple state, indicating a spin polarization effect in the Co$_{2}$ molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co$_{2}$ molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co$_{2}$ molecule, that is, there exist 6 parallel spin electrons in a Co$_{2}$ molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co$_{2}$ molecule is minimized. It can be concluded that the effect of parallel spin in the Co$_{2}$ molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state and the other states of the Co$_{2}$ molecule are derived. The dissociation energy $De$ for the ground state of Co$_{2}$ molecule is 4.0489eV, equilibrium bond length $R_{\rm e}$ is 0.2061~nm, and vibration frequency $\omega _\e $ is 378.13~cm$^{ - 1}$. Its diatomic molecule force constants $f_2$, $f_3$, and $f_4$ are 2.4824~aJ$\cdot$nm$^{ - 2}$, -7.3451~aJ$\cdot$nm$^{ - 3}$, and 11.2222~aJ$\cdot$nm$^{ - 4 }$respectively(1~aJ=$10^{-18}$~J). The other spectroscopic data for the ground state of Co$_{2}$ molecule $\omega_{\e}\chi _{\e}$, $B_{\e}$, and $\alpha_{\e}$ are 0.7202~cm$^{-1}$, 0.1347~cm$^{-1 }$, and 2.9120$\times $ 10$^{-1}$~cm$^{-1}$ respectively. And $\omega_{\e}\chi _{\e}$ is the non-syntonic part of frequency, $B_{\e}$ is the rotational constant, $\alpha_{\e}$ is revised constant of rotational constant for non-rigid part of Co$_2$ molecule.  相似文献   

15.
This paper constructs the interaction potential of the SH(X^2∏) radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH(X^2∏) potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.  相似文献   

16.
This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD(T)/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters (De, Re, ωe, ωeχe, αe and Be) and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms (hydrogen and nitrogen) at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.  相似文献   

17.
刘建业  郭文军  邢永忠 《中国物理》2007,16(11):3305-3311
Probing in-medium nucleon-nucleon (NN) cross section σ1/NN(α) in heavy ion collisions has been investigated by means of the isospin-dependent quantum molecular dynamics (IQMD) with the isospin- and momentum-dependent interaction (IMDI(T)). It is found that there are the very obvious medium effect and the sensitive isospin-dependence of nuclear stopping R on the in-medium NN cross section α1/NN(α) in the nuclear reactions induced by halo-neutron projectile and the same-mass stable projectile. However, R induced by the neutron-halo projectile is obviously lower than that induced by the corresponding stable projectile. In particular, there is a very obvious dependence of R on the medium effect of σ1/NN(α) in the whole beam energy region for the above two kinds of projectiles. Therefore, the comparison between the results of R's in the reactions induced by the neutron-halo projectile and the corresponding same-mass stable projectile is a more favourable probe for extracting the information of σ1/NN(α) because of adding a new judgement.[第一段]  相似文献   

18.
Density functional Theory (DFT) (B3p86) of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configuration is ^9∑^+g, which shows spin polarization effect of Os2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, the fact that the ground state for Os2 molecule is a 9-multiple state is indicative of spin polarization effect of Os2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Os2 molecule is minimized. It can be concluded that the effect of parallel spin of Os2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state ^9∑^+g and other states of Os2 molecule are derived. Dissociation energy De for the ground state of Os2 molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency ωe is 235.32cm^-1. Its force constants f2, f3, and f4 are 3.1032×10^2aJ·nm^-2, -14.3425×10^3aJ·nm^-3 and 50.5792×10^4aJ·nm^-4 respectively. The other spectroscopic data for the ground state of Os2 molecule ωexe, Be and ae are 0.4277cm^- 1, 0.0307cm^- 1 and 0.6491 × 10^-4cm^-1 respectively.  相似文献   

19.
The magnon energy band in a four-layer ferromagnetic superlattice is studied by using the linear spin-wave approach and Green's function technique. It is found that three modulated energy gaps exist in the magnon energy band along Kx direction perpendicular to the superlattice plane. The spin quantum numbers and the interlayer exchange couplings all affect the three energy gaps. The magnon energy gaps of the four-layer ferromagnetic superlattice are different from those of the three-layer one. For the four-layer ferromagnetic superlattice, the disappearance of the magnon energy gaps △ω12, △ω23 and △ω34 all correlates with the symmetry of this system. The zero energy gap △ω23 correlates with the symmetry of interlayer exchange couplings, while the vanishing of the magnon energy gaps △ω12 and △ω34 corresponds to a translational symmetry of x-direction in the lattice. When the parameters of the system deviate from these symmetries, the three energy gaps will increase.  相似文献   

20.
Zhi-Hua Luo 《中国物理 B》2022,31(11):117104-117104
Based on the coherent interaction and action-counteraction principles, we investigate the ground state properties for small polaron systems, the coherent-squeezed fluctuation correction, and the anomalous lattice quantum fluctuation, with the new variational generator containing correlated squeezed-coherent coupling and quantum entanglement. Noting that $-2t $ is the T.B.A. energy, for the coherent interaction effect, we find the ground-state energy $E_0$ to be $-2.428t$, in which the coherent squeezed fluctuation correction $-A_0 t$ is $-0.463t $ (where $ t $ is the hopping integral, $\omega $ is the phonon frequency), with the electron-one-phonon coupling constant $g=$1 and the electron-two-phonon coupling constant $g_{1}=-0.1$. However, as a result of the action-counteraction effect, $\tilde{{E}}_{0} $ is $-2.788t$, but $-\tilde{{A}}_{0} t$ is $-0.735t$. As to the polaron binding energy $(E_{\rm P} )$, for the coherent interaction effect, $E_{\rm P} $ is $-1.38\omega $, but for the action-counteraction effect, $\tilde{{E}}_{\rm P}$ is $-1.88\omega $. In particular, the electron-two-phonon interaction noticeably enlarges the coherent interaction and the coherent squeezed quantum fluctuation correction. By intervening with the quantum entanglement, the evolutions of the squeezed coherent state and the lattice quantum fluctuation begin to take control. At that time, we encounter a new quantum phase coherence phenomenon — the collapse and revival of inversion repeatedly for the coherent state in the entangled evolution.  相似文献   

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