原子的解析波函数

我们设计了一套变分波函数,用来计算了周期表中前面十个原子的能量。我们设计的单电子试探波函数具有下列形式:1s:ψ₁(r)=N₁e^-μαr[1+(μbr)²], 2s:ψ₂(r)=N₂[(μr)e^-μr-Ne^-μcr], 2p:ψ₃(r)=N₃(μdr)cosθe^-μdr, ψ₄(r)=N₄(μdr)sinθe^iφ-μdr, ψ₅(r)=N₅(μdr)sinθe^-iφ-μdr。式中的a,b,c,d及μ为五个变分参数。N₁,N₂,N₃,N₄与N₅为归一化因子;N由ψ₁与ψ₂的正交条件来决定。用这种波函数来计算原子的能量,所得的结果比莫尔斯等人(P.M.Morse,L.A.Young and E.S.Haurwitz)用他们设计的四参数波函数所算得的结果为好,更接近实验值,同时也接近于由自洽场所算出的结果。若我们的波函数中固定c等于1不变,这时就变为只有四个参数的波函数,结果仍比莫尔斯等人的好。     

原子的解析波函数——Ⅱ.第二周期元素的正常态原子与离子的解析波函数与能量积分的计算

我们在文献[1]中设计了一套五个参数的变分波函数用来计算了周期表中前面十个原子的能量,所得结果比过去一些作者用四参数波函数所算得的结果为好。我们在过去计算经验的基础上,另外找到了一套特别简单的解析波函数,其形式为1s电子:ψ₁(r)=N₁e^-μar,2s电子:ψ₂(r)=N₂[(μr)e^-μr-Ne^-μar],2p电子:ψ₃(r)=N₃(μr)cosθe^-μr,ψ₄(r)=N₄(μr)sinθe^iφ-μr,ψ₅(r)=N₅(μr)sinθe^-iφ-μr,式中的α与μ为变分参数;N₁,N₂,N₃,N₄,N₅为归一化因子;N为正交化系数。μ可用解析法来决定,因而只有一个参数α要由数值法来决定。我们用这样的波函数算出了第二周期元素的正常态原子和离子(共有八十几个原子态)的各电子的各种能量积分值及总能量值,并确定了波函数的最佳参数值。其结果与五参数波函数的计算结果相比,一般相差在万分之一至千分之一的范围内,并比最近有些作者用一种三参数波函数所算的结果还好。根据这些结果,我们还讨论了Slater近似计算法的可靠程度和适用范围。     

Calculation of the wave functions of the ground and weakly excited states of helium II

The wave functions of the ground (Ψ₀) and the first excited (Ψ_k) states of He II in the second-order approximation, i.e., up to the first two corrections to the corresponding solutions for a weakly nonideal Bose gas, are determined by the collective variable method, which was proposed by Bogolyubov and Zubarev and developed in the studies by Yukhnovskii and Vakarchuk. The functions Ψ₀ and Ψ_k = ψ_kΨ₀ are determined as the eigenfunctions of the N-particle Schrödinger equation from a system of coupled equations for Ψ₀, Ψ_k, and the quasiparticle spectrum E(k) of helium II. The results consist in the following: (1) these equations are solved numerically for a higher order approximation compared with those investigated earlier (the first-order approximation), and (2) Ψ₀ and ψ_k are derived from a model potential of interaction between He⁴ atoms (rather than from the structure factor as earlier) in which the potential barrier is joined with the attractive potential found from experiment. The height V ₀ of the potential barrier is a free parameter. Except for V ₀, the model does not have any free parameters or functions. The calculated values of the structure factor, the ground-state energy E ₀, and the quasiparticle spectrum E(k) of He II are in agreement with the experimental values for V ₀ ≈ 100 K. The second-order correction to the logarithm of Ψ₀ significantly affects the value of E ₀ and provides the asymptotics E(k → 0) = ck, while the second-order correction to ψ_k slightly affects the E(k). The second-order corrections to Ψ₀ and ψ_k have a smaller effect on the results compared with the first-order corrections, whereby the theory is in agreement with experiment; therefore, one may assume that the truncated Ψ₀ and ψ_k well describe the microstructure of He II. Thus, the series for Ψ₀ and Ψ_k can be truncated in spite of the fact that the expansion parameter is not very small (～1/2).     

求近似波函数的一种方法

设H为量子体系的哈密顿算符,以算符(λ-H)和(H-λ)^-1作用于近似波函数ψ_k⁽⁰⁾。我们证明了,如果作用得到的函数中φ_k在H的变量的整个区间是连续、有限和平方可积的,则它们是比ψ_k⁽⁰⁾更接近于本征态ψ_k的近似波函数。由φ_k计算H的平均值接近于以{ψ_k⁽⁰⁾}为无微扰态的二级微扰的计算值。用此法计算类氢离子的极化率,得到很好的结果。     

An approximate expression for the Wigner-Kirkwood ℏ4 quantum correction to the pair distribution function in a one-component plasma

We propose an accurate approximate expression for the exact ℏ⁴ quantum correction to the pair distribution function g₂^q(r₁₂) that we have derived recently in an OCP using Wigner-Kirkwood ℏ² expansion. Our expression, depending only the classical pair distribution function g₂^c(r₁₂), reproduces the behavior of Wigner-Kirkwood g₂^q(r₁₂) at order ℏ⁴, at small, intermediate and large r₁₂.     

Stable and Unstable Vortex Knots in a Trapped Bose Condensate

The dynamics of a quantum vortex toric knot T_P,Q and other analogous knots in an atomic Bose condensate at zero temperature in the Thomas–Fermi regime is considered in the hydrodynamic approximation. The condensate has a spatially inhomogeneous equilibrium density profile ρ(z, r) due to the action of an external axisymmetric potential. It is assumed that z_*= 0, r_*= 1 is the point of maximum of function rρ(z, r), so that δ(rρ) ≈ –(α–)z²/2–(α + )(δr)²/2 for small z and δr. The geometrical configuration of a knot in the cylindrical coordinates is determined by a complex 2πP-periodic function A(?, t) = Z(?, t) + i[R(?, t))–1]. When |A| ? 1, the system can be described by relatively simple approximate equations for P rescaled functions \({W_n}(\varphi ) \propto A(2\pi n + \varphi ):i{W_{n,t}} = - ({W_{n,\varphi \varphi }} + \alpha {W_n} - \in W_n^*)/2 - \sum\nolimits_{j \ne n} {1/(W_n^* - W_j^*)} \). For = 0, examples of stable solutions of type W _n = θ _n (?–γt)exp(–iωt) with a nontrivial topology are found numerically for P = 3. In addition, the dynamics of various unsteady knots with P = 3 is modeled, and the tendency to the formation of a singularity over a finite time interval is observed in some cases. For P = 2 and small ≠ 0, configurations of type W₀–W₁ ≈ B₀exp(iζ) + C(B₀, α)exp(–iζ) + D(B₀, α)exp(3iζ), where B₀ > 0 is an arbitrary constant, ζ = k₀?–Ω₀t + ζ0, k₀ = Q/2, and Ω₀ = (–α)/2–2/B₀², which rotate about the z axis, are investigated. Wide stability regions for such solutions are detected in the space of parameters (α, B₀). In unstable zones, a vortex knot may return to a weakly excited state.     

New qualitative results of the atomic theory

The polarizability α of many atoms and positive ions is related to their energy gap Δ and valence m by the expression αΔ² ? m (in atomic units). The parameter Δ corresponds to a dipolar transition from the ground state to the first excited P state without a change in the principal quantum number n. This relation holds for univalent (m = 1) Na, K, Rb, Cs, Fr and bivalent (m = 2) Mg, Ca, Zn, Sr, Cd, Ba, Yb, Hg atoms. The above relation agrees with the experiment for positive ions Mg⁺ and Ca⁺ (m = 1) and Al⁺ and Ga⁺ (m = 2). The polarizability has been found for atoms and ions of the type Zn⁺, In⁺, Tl⁺, for which experimental data are unavailable. A method of calculating α for ions of the types C⁺⁺, Al⁺⁺, Si⁺⁺ and Si⁺⁺⁺, P⁺⁺⁺, As⁺⁺⁺ has been suggested based on the approximate relation α ?(2/3〈r²〉₀)²/m with the parameter 〈r²〉₀ expressed in terms of the valence m, the charge number q of the atomic or ionic residue, and the ionization potential \({J_q} = \frac{{{q^2}}}{{2v_s^2}}\) as \({\left\langle {{r^2}} \right\rangle _0} = \frac{m}{{2{q^2}}}\nu _s^2\left( {1 + 5\nu _s^2} \right)\). The hydrogen dependence of 〈r²〉₀ on the parameter ν_s has been derived by analytical continuation from the integer values ν_s = 1 and 2. A variational estimate of the van der Waals constant characterizing the interaction of two spherically symmetric atoms at large distances has been given.     

Resonance fluorescence spectrum of two atoms,coherently driven by a strong resonant laser field

In Lehmberg's approach, we consider the resonance fluorescence spectrum of two radiatively interacting atoms. In the strong field limit we have obtained analytical solutions for the spectrum of the symmetric and antisymmetric modes without decoupling approximation. Our solutions are valid for all values of the distance r₁₂ separating the atoms. The spectrum of the symmetric modes contains additional sidebands in 2Ω (Ω is the Rabi frequency) with amplitude dependent on (a/Ω)², where a is a parameter dependent on r₁₂. The antisymmetric part of the spectrum has no additional sidebands in 2Ω. For small distances r₁₂ (a=1) our results for the symmetric modes are identical with those of Agarwal et al. apart from the so-called scaling factor. For large distances r₁₂ (a=0) the spectra of the symmetric and antisymmetric modes are identical with the well-known one-atom spectrum.     

Nanoscale assembly of amine-functionalized colloidal iron oxide

We demonstrate a single-step facile approach for highly water-stable assembly of amine-functionalized Fe₃O₄ nanoparticles using thermal decomposition of Fe-chloride precursors in ethylene glycol medium in the presence of ethylenediamine. The average size of nanoassemblies is 40±1 nm, wherein the individual nanoparticles are about 6 nm. Amine-functionalized properties are evident from Fourier transform infrared spectrometer (FTIR), thermal and elemental analyses. The saturation magnetization and spin-echo r₂ of the nanoassemblies were measured to be 64.3 emu/g and 314.6 mM⁻¹ s⁻¹, respectively. The higher value of relaxivity ratio (r₂/r₁=143) indicates that nanoassemblies are a promising high-efficiency T2 contrast agent platform.     

N = 3 and N = 1 supersymmetry in a new class of solutions for d = 11 supergravity

We present a new class of compactifying solutions for d = 11 supergravity. The internal 7-spaces are described by coset manifolds N^pqr of the form SU(3) × U(1)/U(1) × U(1). The three integers p, q, r characterize the embedding of the stability subgroup U(1) × U(1) in SU(3) × U(1).Their supersymmetry content is quite remarkable. For a particular choice of p, q, r the isometry of N^pqr is SU(3) × SU(2): in this case we find that N = 3 supersymmetry survives. For all the other values of p, q, r, supersymmetry is broken to N = 1, and the isometry group is SU(3) × U(1).We also find a class of solutions with internal photon curl F_αβγδ ≠ 0, breaking all supersymmetries.     

On the ground state energy of a two-dimensional electron fluid

A new theory of the ground state energy of a two-dimensional electron fluid is presented. It is shown that the ring diagram contribution changes its analytical behavior atr _s =2^1/2, wherer _s is the usual density parameter defined by r_S = 1/a ₀(π n)^1/2,a ₀ being the Bohr radius andn is the electron density. For smallr _s , a high density series is obtained in agreement with the previous calculation. For larger _s , a hitherto unknown low density series is obtained. In the low density region, the first order exchange energy is completely cancelled out by a term from the ring contribution so that the ground state energy decreases in proportion tor _s ^?2/3 , followed byr _s ^/?4/3 and higher order terms. The energy is found to be minimum atr _s=1.4757, the minimum value being ?0.481915 Rydbergs.     

Systematics of vector meson-proton scattering

The systematics of Vp scattering (V = ?, ω, φ, ψ) is studied using unitarity to relate the elastic and inelastic amplitudes. Assuming that φ and ψ are pure strange and charmed quark states, respectively, φp and ψp elastic amplitudes are shown, in the first approximation, to be generated by diffractive inelastic states. This leads to the relations B_ψ ≈ B_φ ≈ B_ω/2 ≈ B_?/2 for the elastic differential cross section slopes. The approximate m_V² is related to a similar suppression in inelastic Vp cross sections and, more speculatively, to the m_A² suppression of the hadronic production cross sections σ(pp → A).     

A family of angle-moments proportional to r-n,n = 1,2,…, in free space

The moments M_n(r) ≡ 1/2 ∝^2π₀ dθ sinⁿ θ I(r,θ) of the intensity I(r, θ) in free space surrounding a spherical object emitting radiation with an arbitrary directional dependence are shown to be exactly proportional to r^-(n+1), n = 0, 1,….     

Observation of new nuclides37Si,40P,41S,42S produced in deeply inelastic reactions induced by40Ar on238U

A non-relativistic quantum-mechanical system is studied which consists ofN identical bosons interacting by pair potentials of the form 〈r¦V¦r ¹〉=?π/2ν ₀ a ^?3 f(r/a)f ^*(r ¹/a). General upper and lower bounds to the ground-state energyE _N are provided for alla, V ₀ andN, and detailed results are given in the case of the Yamaguchi potential for whichf(x)=e ^?x/x. It is shown that the ratioE _N /E ₂ diverges both under the limit (i) a↓0,E ₂ =arbitrary constant <0, and (ii) (V ₀ a ²)↓(V ₀ a ²)_c, where (V ₀ a ²) _c corresponds toE ₂=0. The results complement recent studies of the Efimov effect via scattering theory.     

Fourier transform emission spectroscopy of the EΠ-XΣ transition of CaH and CaD

The emission spectra of CaH and CaD have been recorded at high resolution using a Fourier transform spectrometer and bands belonging to the E²Π-X²Σ⁺ transition have been measured in the 20 100-20 700 cm⁻¹ region. A rotational analysis of 0-0 and 1-1 bands of both the isotopologues has been carried out. The present measurements have been combined with the previously available pure rotation and vibration-rotation data to provide improved spectroscopic constants for the E²Π state. The constants ΔG(½) = 1199.8867(34) cm⁻¹, B_e = 4.345032(49) cm⁻¹, α_e = 0.122115(92) cm⁻¹, r_e = 1.986633(11) Å for CaH, and ΔG(½)=868.7438(46) cm⁻¹, B_e = 2.212496(51) cm⁻¹, α_e = 0.036509(97) cm⁻¹, r_e = 1.993396(23) Å for CaD have been determined.     

Transition densities between the 01+, 21+, 41+, 02+, 22+, 11− and 31− states in 12C derived from the three-alpha resonating-group wave functions

All the multipole transition densities between the seven T = 0 states in ¹²C are calculated with the use of the microscopic 3α resonating-group wave functions which are obtained by dynamically solving the 3α relative motion with the total antisymmetrization taken into account exactly. The observed elastic and inelastic electron scattering form factors for the transition to the 2₁⁺, 4₁⁺, 0₂⁺, 1₁^?and 3₁^? states are well reproduced with no additional effective charge. The existence of a deformed intrinsic state for the 0₁⁺, 2₁⁺and 4₁⁺states is deduced by the analysis of the transition densities between them which are derived by the weak-coupling-type 3α wave functions; the intrinsic density distribution is illustrated. The monopole density distribution of the 0₂⁺, 2₂⁺ and 1₁^?, states is found to be much longer ranged than that of the 0₁⁺, 2₁⁺ and 4₁⁺ states; the 3₁^? state case is intermediate. On the basis of the transition densities between the 0₁⁺, 2₁⁺, 0₂⁺ and 2₂⁺ states, analysis is made of the transition between the shell-like states and the molecule-like states with a large spatial-structure change. Specific, effective nucleon-nucleon interactions are folded into the transition densities here obtained. The evident dependence of the radial shape of the folded nucleon-¹²C form factors on the choice of the interactions and the multi-step form factors for the excitation of the 0₂⁺, 1₁^? and 3₁^? states are discussed.     

The theory of diffusion-limited recombination of donor—acceptor pairs

The asymptotics of the quasi-steady kinetics of diffusion-limited recombination of donor-acceptor (DA) pairs has been developed. The theory is based on the probability of DA pair recombination according to the relation w₀ exp [-(r/r_B)], where w₀ is constant, r is the separation between defects and r_B is the half Bohr radius of the more diffuse wavefunction. The reaction rate equation (for the thermal activation mechanism) includes the reaction constant as follows: k = 4πr_B[E_a/kT + ln (w₀r^2_B/D₀) + 1.54 + 2 K₀ (α)], α = 2r₀(w₀/D)$\text{1}\text{2}\text{,}$ where E_a is the activation energy, and K₀, I₀ are the modified Bessel functions. The quasi-steady recombination radius is introduced. The theory developed has been compared with the zone one. The interpretation of the activation energy and frequency factor have been presented for the diffusion model. An extension of the theory developed by taking into account Coulomb interaction between defects has also been presented. The applicability of the theory to the recombination of V_k centers with electronics centers is alkali halides has been shown. It is assumed that the theory is applicable to other centers of hole nature (H, proton, low symmetry exciton i.e. V_k + electron).     

High-resolution infrared spectrum of cyanogen

The high-resolution spectrum of cyanogen (¹⁴N¹²C¹²C¹⁴N) has been measured from 500 to 4900 cm⁻¹. For this isotopomer many combination levels with both degenerate fundamentals, ν₄ and ν₅, have been measured for the first time and the effects of vibrational l-type resonance are observed as well as rotational l-type resonance. The effects of the vibrational resonance coupling ν₂ and 2ν₄ have also been studied. The data have been combined with earlier measurements below 500 cm⁻¹ to give a comprehensive catalog of the vibrational energy levels and the rovibrational constants for the normal isotopomer of cyanogen. A comparison of the term value constants for the three major symmetric isotopomers is given and they are compared with a recent ab initio calculation. The present data were combined with earlier work on the two symmetric isotopomers, ¹³C₂¹⁴N₂ and ¹²C₂¹⁵N₂, to obtain the equilibrium bond lengths, r_CC = 138.109(60) pm and r_CN = 115.976(40) pm.     

Compact variational wave functions for bound states in three-electron atomic systems

The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional Gaussoids written in the relative four-body coordinates r ₁₂, r ₁₃, r ₂₃, r ₁₄, r ₂₄, and r ₃₄. The nonlinear parameters in each basis function have been carefully optimized. Using these variational wave functions, we have determined the energies and other bound state properties for the ground 1² S-states in a number of three-electron atoms and ions. The three-electron atomic systems considered in this work include the neutral Li atom and nine positively charged lithiumlike ions: Be⁺, B²⁺, C³⁺, ..., Na⁸⁺, and Mg⁹⁺. Our variational wave functions are used to determine the hyperfine structure splitting and field shifts for some lithium-like ions. The explicit formulas of the Q ⁻¹ expansion are derived for the total energies of these three-electron systems. The article is published in the original.