重要生物微量元素和常见负电性元素在不同价态和电子组态下的轨道指数和电负性

本文用Xα方法计算出不同价态与电子组态下锰、铁、钴、铜、锌及钼等过渡族重要生物微量元素和氮、氧、氟、磷、硫、氯、硒和溴等常见负电性元素的数值原子轨道和轨道电负性值,再用数值拟合方法得出这些原子轨道的单ξ和双ξSlater型基函数的指数.研究了这些元素的原子所带电荷和电子组态对其原子轨道指数与轨道电负性的影响,给出了相应的回归公式.这些公式有较高的精确度,不但为研究这些元素化合物的电子结构提供基础参数,也为电荷自洽型的计算提供较可靠的计算公式.     

Critical exponents,hyperscaling, and universal amplitude ratios for two- and three-dimensional self-avoiding walks

We make a high-precision Monte Carlo study of two- and three-dimensional self-avoiding walks (SAWs) of length up to 80,000 steps, using the pivot algorithm and the Karp-Luby algorithm. We study the critical exponentsv and 2 ₄ – as well as several universal amplitude ratios; in particular, we make an extremely sensitive test of the hyperscaling relationdv = 2 ₄ –. In two dimensions, we confirm the predicted exponentv=3/4 and the hyperscaling relation; we estimate the universal ratios <R _g ² >/<R _e ² >=0.14026±0.00007, <R _m ² >/<R _e ² >=0.43961±0.00034, and ^*=0.66296±0.00043 (68% confidence limits). In three dimensions, we estimatev=0.5877±0.0006 with a correctionto-scaling exponent ₁=0.56±0.03 (subjective 68% confidence limits). This value forv agrees excellently with the field-theoretic renormalization-group prediction, but there is some discrepancy for ₁. Earlier Monte Carlo estimates ofv, which were 0.592, are now seen to be biased by corrections to scaling. We estimate the universal ratios <R _g ² >/<R _e ² >=0.1599±0.0002 and ^*=0.2471±0.0003; since ^*>0, hyperscaling holds. The approach to ^* is from above, contrary to the prediction of the two-parameter renormalization-group theory. We critically reexamine this theory, and explain where the error lies. In an appendix, we prove rigorously (modulo some standard scaling assumptions) the hyperscaling relationdv = 2 ₄ – for two-dimensional SAWs.     

Phase separation of symmetrical polymer mixtures in thin-film geometry

Monte Carlo simulations of the bond fluctuation model of symmetrical polymer blends confined between two neutral repulsive walls are presented for chain lengthN _A=N _B=32 and a wide range of film thicknessD (fromD=8 toD=48 in units of the lattice spacing). The critical temperaturesT _c (D) of unmixing are located by finite-size scaling methods, and it is shown that , wherev ₃0.63 is the correlation length exponent of the three-dimensional Ising model universality class. Contrary to this result, it is argued that the critical behavior of the films is ruled by two-dimensional exponents, e.g., the coexistence curve (difference in volume fraction of A-rich and A-poor phases) scales as , where ₂ is the critical exponent of the two-dimensional Ising universality class ( ₂=1/8). Since for largeD this asymptotic critical behavior is confined to an extremely narrow vicinity ofT _c (D), one observes in practice effective exponents which gradually cross over from ₂ to ₃ with increasing film thickness. This anomalous flattening of the coexistence curve should be observable experimentally.     

Multifractal analysis of Brownian zero set

We present a method for the derivation of the generating function and computation of critical exponents for several cluster models (staircase, bar-graph, and directed column-convex polygons, as well as partially directed self-avoiding walks), starting with nonlinear functional equations for the generating function. By linearizing these equations, we first give a derivation of the generating functions. The nonlinear equations are further used to compute the thermodynamic critical exponents via a formal perturbation ansatz. Alternatively, taking the continuum limit leads to nonlinear differential equations, from which one can extract the scaling function. We find that all the above models are in the same universality class with exponents _u =-1/2, _i =-1/3, and =2/3. All models have as their scaling function the logarithmic derivative of the Airy function.     

Schrödinger invariance and strongly anisotropic critical systems

The extension of strongly anisotropic or dynamical scaling to local scale invariance is investigated. For the special case of an anisotropy or dynamical exponent =z=2, the group of local scale transformation considered is the Schrödinger group, which can be obtained as the nonrelativistic limit of the conformal group. The requirement of Schrödinger invariance determines the two-point function in the bulk and reduces the three-point function to a scaling form of a single variable. Scaling forms are also derived for the two-point function close to a free surface which can be either spacelike or timelike. These results are reproduced in several exactly solvable statistical systems, namely the kinetic Ising model with Glauber dynamics, lattice diffusion, Lifshitz points in the spherical model, and critical dynamics of the spherical model with a nonconserved order parameter. For generic values of , evidence from higher-order Lifshitz points in the spherical model and from directed percolation suggests a simple scaling form of the two-point function.     

The covariance matrix of the Potts model: A random cluster analysis

We consider the covariance matrix,G ^mm =q ²<(_x,m);(_y,m)>, of thed-dimensionalq-states Potts model, rewriting it in the random cluster representation of Fortuin and Kasteleyn. In any of theq ordered phases, we identify the eigenvalues of this matrix both in terms of representations of the unbroken symmetry group of the model and in terms of random cluster connectivities and covariances, thereby attributing algebraic significance to these stochastic geometric quantities. We also show that the correlation length corresponding to the decay rate of one of the eigenvalues is the same as the inverse decay rate of the diameter of finite clusers. For dimensiond=2, we show that this correlation length and the correlation length of the two-point function with free boundary conditions at the corresponding dual temperature are equal up to a factor of two. For systems with first-order transitions, this relation helps to resolve certain inconsistencies between recent exact and numerical work on correlation lengths at the self-dual point _o. For systems with second order transitions, this relation implies the equality of the correlation length exponents from above and below threshold, as well as an amplitude ratio of two. In the course of proving the above results, we establish several properties of independent interest, including left continuity of the inverse correlation length with free boundary conditions and upper semicontinuity of the decay rate for finite clusters in all dimensions, and left continuity of the two-dimensional free boundary condition percolation probability at _o. We also introduce DLR equations for the random cluster model and use them to establish ergodicity of the free measure. In order to prove these results, we introduce a new class of events which we call decoupling events and two inequalities for these events. The first is similar to the FKG inequality, but holds for events which are neither increasing nor decreasing; the second is similar to the van den Berg-Kesten inequality in standard percolation. Both inequalities hold for an arbitrary FKG measure.     

Subtleties in data analysis related to the size of critical region

We comment on the analysis of the critical behavior of a layered driven diffusive system recently done by Achahbar and Marro. We discuss why we believe their method of taking the thermodynamic limit and determining the order-parameter exponent leads to unreliable estimates.     

The O(N) vector model in the large-N limit revisited: multicritical points and double scaling limit

The multicritical points of the O(N)-invariant N vector model in the large-N limit are re-examined. Of particular interest are the subtleties involved in the stability of the phase structure at critical dimensions. In the limit N → ∞ while the coupling g → g_c in a correlated manner (the double scaling limit) a massless bound state O(N) singlet is formed and powers of 1/N are compensated by IR singularities. The persistence of the N → ∞ results beyond the leading order is then studied with particular interest in the possible existence of a phase with propagating small mass vector fields and a massless singlet bound state. We point out that under certain conditions the double scaled theory of the singlet field is non-interacting in critical dimensions.     

O(N) vector model with twisted boundary conditions

Prompted by a recent article of Chakravarty, we reexamine theO(N) vector model with twisted boundary conditions ind dimensions in the various frameworks of the =d–2 expansion, the =4–d expansion, and the large-N expansion. These continuum models describe the physics below the critical temperatureT _c and nearT _c of a latticeO(N) spin model. We determine the effect of the twisting on finite-size scaling functions, for various geometries.On leave from G. Nadjakov Institute of Solid State Physics, 1784 Sofia, Bulgaria.     

Study of the three-dimensional Ising model on film geometry with the cluster Monte Carlo method

Topological properties of clusters are used to extract critical parameters. This method is tested for the bulk properties ofd=2 percolation and thed=2, 3 Ising model. For the latter we obtain an accurate value of the critical temperatureJ/k _B T _c=0.221617(18). In the case of thed=3 Ising model with film geometry the critical value of the surface coupling at the special transitions is determined as J_1c/J=1.5004(20) together with the critical exponents ₁ ^m =0.237(5) and=0.461(15).