Partial diagonalization in solving electron-nuclear problems in molecules

The problem of determining the total wave functions and energies of molecular stationary states reduces to solving a Schrödinger equation with a vibrational-rotational Hamiltonian. This is achieved by a unitary transformation of the molecular Hamiltonian H with its successive diagonalization on a nondegenerate electronic state ¦e. It is shown that the molecular wave functions related to the electronic states ¦e are of the form G¦e¦g_(e), and their corresponding energy value is the sum _e + _g ^(e), where _g ^(e) and ¦g^(e) are the eigenvalues and eigenfunctions of the vibrational-rotational Hamiltonian, determined by means of the unitary operator G. It is shown that the total energy and molecular wave functions are uniquely determined, despite the arbitrariness in choosing G. As an example the vibrational-rotational operator and molecular wave functions are given for the simplest choice of the operator G.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 11–16, March, 1975.     

The tortuosity of occupied crossings of a box in critical percolation

We consider the length of an occupied crossing of a box of size [0,n]×[0, 3n] ^D–1 (in the short direction) in standard (Bernoulli) bond percolation on ^D at criticality. Let ¦s _n¦ be the length of the shortest such crossing. It is believed that ¦s _n¦ ^1+c in some sense for somec>0. Here we show that if the correlation length(p) satisfies (p)p _c}–p) ^– for some <1, then with a probability tending to 1, ¦s _n¦>/C ₁ n ^1/(logn)^–(1–)/. The assumption (p)C ₃(p _c–p)^– with <1 has been rigorously established^(1,2) for largeD, but cannot hold⁽³⁾ forD=2. In the latter case, let ¦l _n¦ be the length of the lowest occupied crossing of the square [0,n]². We outline a proof ofP _pc(¦l_n¦ n ^1+c)n ^– for somec, >0. We also obtain a result about the length of optimal paths in first-passage percolation.     

Temperature dependence of the spinS=1/2 fluctuation rate and the low-spin versus high-spin transition in native chloroperoxidase

We analyzed two preparations of native, low-spin ferric chloroperoxides as a function of temperature with the following results. (i) The spin lattice transition rateW(T) is relative slow, following a power lawW=0.035 (T/K)^4.98 (rad/s) for one of the samples. (ii) The quadrupole splitting is strongly temperature dependent, dropping from ¦E _Q¦ 2.94 mm/s at 100 K to 2 mm/s at 250 K. (iii) Starting at 190 K, the low-spin heme iron in frozen adqueous solution converts reversibly to a high-spin form, reaching 40% high-spin at 250 K. The two forms appear to be in thermal equilibrium, (iv) Optical data indicate that in a 70% glycerol glass, the conversion starts at lower temperature and reaches 50% highspin at 190 K.Supported in part by GM 49513 and GM 16406.     

Low temperature nuclear orientation of149, 151Gd in gadolinium

^{149, 151}Gd fused in gadolinium metal have been oriented at low temperature. The main results are: ¦ (¹⁴⁹Gd,7/2^–¦=0.97(6)_N, ¦(¹⁵¹Gd,7/2^–¦= 0.77(6)_N and I(¹⁴⁹Eu,939 keV)=7/2. Some M1/E2 and E2/M3 mixing ratios in Eu daughter nuclei are also established.     

Decay of correlations in classical fluids with long-range forces

We show with simple arguments that, as a consequence of the Poisson equation, the correlations of a charged system at equilibrium decay faster than any inverse power, if they are integrable and monotonous at infinity. For all other longrange systems (with potential(x)b¦x¦^–s , ¦x¦ , 0v,s} 2), the decay is bounded below by an inverse power.Partially supported by the Swiss National Foundation for Scientific Research.     

Gap exponents for percolation processes with triangle condition

A study is made of the gap exponents for percolation processes with the triangle condition in the subcritical region. It is show that the gaps are given by _t =2 fort=2, 3,. Scaling theory predicts thatP _p (¦C ₀¦S(p))–(p _c –p) andE _p (1/¦C ₀¦; ¦C ₀¦S(p))–(p _c –p)³, whereS(p) is the typical cluster size. It is found that (p _c –p)P _p (|C ₀S(p) ^1–)(p _c –p)^1–2 and (p _c –p)³E _p (1/|C ₀|;|C ₀|S(p) ^1–))(p _c –p)^3–4.     

Long range scattering for nonlinear Schrödinger equations in one space dimension

We consider the scattering problem for the nonlinear Schrödinger equation in 1+1 dimensions: where = /x,R{0},R,p>3. We show that modified wave operators for (*) exist on a dense set of a neighborhood of zero in the Lebesgue spaceL ²(R) or in the Sobolev spaceH ¹(R)., The modified wave operators are introduced in order to control the long range nonlinearity |u|² u.Laboratoire associé au Centre National de la Recherche Scientifique     

Gravitational collapse with charge and small asymmetries I. Scalar perturbations

A recent analysis by Richard Price of spherical collapse with small nonspherical perturbations is here generalized to the case of an electrically charged collapsing star (0¦Q¦-M). The perturbations are confined to a scalar field generated by a nonspherical distribution of scalar charge in the star. As in the electrically neutral case, the scalar perturbations are probably a prototype for all others — electromagnetic, gravitational, and higherspin. The collapse is shown to produce a Reissner-Nordström black hole, and the scalar-field perturbations are shown to radiate completely away; but they die out more slowly the larger is the star's electric charge. For charge ¦Q¦M, the -pole part of the perturbation at fixedr and late times is dominated by a tail that dies out ast ^{–(2+ 2)}. But for ¦Q¦=M, the primary outgoing waves emitted from the star's surface are everywhere larger than the tail. At fixedr and late times they die as t^–(+2). Also, a calculation of the redshift shows that a collapsing star becomes black more slowly the larger is the star's electric charge.Supported in part by the National Science Foundation (GP-27304, GP-28027, GP-19887).     

Symmetries and correlation inequalities for classicaln-vector models

We describe a new class of single spin measures on then-dimensional sphereS _r ⁿ of radiusr (n 4) for which Lebowitz-type [J. Lebowitz,J. Stat. Phys. 16:463 (1977)] inequalities hold. This is achieved by an appropriate parametrization ofS _r ⁿ . The above class includes the uniform measures onxs Rⁿ ¦x¦ r for any 0 p r. The second topic of this paper is an abstract formulation of the first Griffiths inequality [R. B. Griffiths,J. Math. Phys. 8:478 (1967)] and the underlying symmetry property.     

Thes-f model with Coulomb repulsion: Thermodynamics of two atomic cluster. Spin 1/2

A cluster of two atoms described by thes-f model with Coulomb repulsion has been considered. The interaction between localized 4f electrons (S=1/2) is taken in the molecular field approximation. The thermodynamic quantities like magnetization, specific heat and correlation functions n , n , S ^z n , S ^z n , S ^z (n –n ), n n and S ⁺ a ⁺ a as functions of temperature are presented for different band fillingN=0, 0.5, 1, 1.5, 2. The dependence of Curie temperature onN is calculated. The phase diagram forN=1 (T=0K) shows the possibility of existence of two phases: paramagnetic and ferromagnetic.The Curie temperature and the specific heat as functions ofN exhibit similar trends as found in experiments on doped magnetic semiconductors.     

Analytic expressions for the partial waves of the off-shell two body coulomb T-matrix

Closed form expressions for all partial waves of the pure Coulomb off-shell T-matrix p¦ T_c,l.(k ²) ¦p are obtained. All singularities appear through simple special functions, which makes it possible to study the analytic properties of p¦ T_c,l(k²) ¦p as a function not only of one of the momentap, p but even of both of them. With use of the renormalization procedure found by Zorbas the transition to half-and on-shell values is performed reproducing known expressions. By the same method simple expressions for the partial waves of the Coulomb wave function in the momentum representation are found.     

Tree graph inequalities and critical behavior in percolation models

Various inequalities are derived and used for the study of the critical behavior in independent percolation models. In particular, we consider the critical exponent associated with the expected cluster sizex and the structure of then-site connection probabilities =_n(x₁,..., x_n). It is shown that quite generally 1. The upper critical dimension, above which attains the Bethe lattice value 1, is characterized both in terms of the geometry of incipient clusters and a diagramatic convergence condition. For homogeneousd-dimensional lattices with (x, y)=O(¦x -y¦^–(d–2+), atp=p _c, our criterion shows that =1 if > (6-d)/3. The connectivity functions _n are generally bounded by tree diagrams which involve the two-point function. We conjecture that above the critical dimension the asymptotic behavior of _n, in the critical regime, is actually given by such tree diagrams modified by a nonsingular vertex factor. Other results deal with the exponential decay of the cluster-size distribution and the function ₂ (x, y). A. P. Sloan Foundation Research Fellow. Research supported in part by the National Science Foundation Grant No. PHY-8301493.Research supported in part by the National Science Foundation Grant No. MCS80-19384.     

Magnetic moments of proton drip-line nuclei13O and9C

The magnetic moments of the proton drip-line nuclei¹³O(I = 3/2^–,T _1/2 = 8.6 ms) and 9C(I = 3/2^–,T _1/2 = 126 ms) have been determined for the first time through the combined techniques of polarized radioactive nuclear beams and-NMR detection. The observed magnetic moments are ¦(¹³O)¦ = 1.3891 ±0.0003 _N and ¦(⁹C)¦ = 1.3914 ±0.0005 _N. Spin expectation values are deduced to be 0.76 and 1.44 for¹³O and⁹C, respectively. While the of¹³O is consistent with the systematics from isospinT= 1/2 mirror pairs, the of⁹C is unusually large, even far larger than the single particle value, = 1.     

Radiation effects in lepton decays of neutral vector mesons and μ-e universality

A study has been made of the effects of radiation corrections of order as regards the probability of lepton decay of a moving neutral vector meson V e⁺e^– and V ^+– (V = ⁰, , ); -e universality has been checked by examining the effects of radiation corrections due to exchange of virtual photons between lepton and antilepton, and also to vacuum polarization by e⁺e^– electron and ^+–muon closed loops; in addition, a study has been made of the emission of soft photons as regards the partial width for the electron and muon modes of V-meson decay. Closed expressions (1), (4), and (5) for the corrections imply that the ratio ¦R_v¦ for the probabilities of decay of a V meson to e⁺e^– and ^+–, which are given by (11), agree well with the available evidence on ⁰ e⁺e^{– +–} decays and indicates a possible deviation from -e universality in e⁺e^–+– decays.Read at the meeting on high-energy physics, Nuclear Physics Section Academy of Sciences of the USSR (Moscow, February 11–15, 1974).Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 84–89, July 1975.We are indebted to Professor A. A. Sokolov for a discussion.     

Critical behavior of the two-dimensional first passage time

We study the two-dimensional first passage problem in which bonds have zero and unit passage times with probabilityp and 1–p, respectively. We prove that as the zero-time bonds approach the percolation thresholdp _c, the first passage time exhibits the same critical behavior as the correlation function of the underlying percolation problem. In particular, if the correlation length obeys(p) ¦p–p _c¦^–v, then the first passage time constant satisfies(p)¦p–p _c¦^v. At p_c, where it has been asserted that the first passage time from 0 tox scales as ¦x¦ to a power with 0<<1, we show that the passage times grow like log ¦x¦, i.e., the fluid spreads exponentially rapidly.     

A new solution for dilaton-Maxwell gravity

An interesting static spherically symmetric solution corresponding to Einstein-Maxwell gravity coupled to a dilaton field with negative kinetic term has been obtained. This solution is characterized by the set of two arbitrary parameters, the physical mass ₀ and electric chargeQ. It has two horizons on which the metric, scalar curvature and both dilaton and electromagnetic fields are regular. Another feature of this solution is that the physical mass is bounded by the electric charge as ₀2¦Q¦ (unlike the Reisner-Nordström solution for which ₀>-¦Q¦). The structure of the scalar curvature has been analyzed.On leave from: Bogolyubov Institute for Theoretical Microphysics, Moscow State University, 119899 Moscow, Russia     

Asymptotic behaviour of spin-momentum distribution observables for fermion fields with cut-off self-coupling

In a previous paper asymptotic creation and annhilation operatorsa _± ^# have been constructed by the Kato-Mugibayashi method from the creation and annihilation operatorsa ^# for spin 1/2 fields with an interaction Hamiltonian density which is an evendegree polynomial in the field with ultra-violet cut-off and its derivatives. For any eigenvector of the total HamiltonianH=H ₀+H _I partial isometries _± have been defined so thata _± ^# equal _± a ^# *_± on the ranges _± of _±. Since the existence of a groundstate ofH has been proved, the existence of at least one pair _± follows. The purpose of this paper is to show that for any _± orthogonal to the distribution of spins and momenta of the interacting Schrödinger states exp[–itH]_± approaches fort the distributions of spins and momenta of the free state exp[–itH ₀] if a wave-amplitude renormalization is carried out in _±. This is achieved by studying the expectation values of the operators in themaximally abelian W*-algebra generated by operators of the form a*a, in terms of whichany information about spins and momenta can be expressed.Supported in part by the National Research Council of Canada.     

Transfer Matrix Spectrum and Bound States for Lattice Classical Ferromagnetic Spin Systems at High Temperature

We obtain new properties of general d-dimensional lattice ferromagnetic spin systems with nearest neighbor interactions in the high-temperature region (1). Each model is characterized by a single-site a priori spin distribution, taken to be even. We state our results in terms of the parameter =s ⁴–3s ²², where s ^k denotes the kth moment of the a priori distribution. Associated with the model is a lattice quantum field theory which is known to contain particles. We show that for >0, small, there exists a bound state with mass below the two-particle threshold. The existence of the bound state has implications for the decay of correlations, i.e., the 4-point functions decay at a slower rate than twice that of the 2-point function. These results are obtained using a lattice version of the Bethe–Salpeter equation. The existence results generalize to N-component models with rotationally invariant a priori spin distributions.     

Superstability estimates for anharmonic systems

We consider an anharmonic crystal described by variablesS _x ,x ^d ,S _x , with one-body interaction ¦S _x ¦ and nearest neighbor (n.n.) two body interaction ¦S _x –S _y ¦. We prove that, for ^d bounded, , where is the correlation function for the free boundary condition Gibbs state in ,>0 and are suitable constants independent of and . This generalizes previous results obtained in the case.Research partially supported by Consiglio Nazionale delle Ricerche.     

Analyticity properties and power law estimates of functions in percolation theory

We consider percolation on the sites of a graphG, e.g., a regulard-dimensional lattice. All sites ofG are occupied (vacant) with probabilityp (respectively,q=1–p), independently of each other.W denotes the cluster of occupied sites containing a fixed site (which will usually be taken to be the origin) andW the cardinality ofW. The percolation probability is the probability that #W=, i.e.,(p)=P _p{# W=}. Some critical values ofp,p _H andp _T, are defined, respectively, as the smallest value ofp for which(p)> 0, and for which the expectation of #W is infinite. Formally,p _H=inf {p(p)>0} andp _T=inf{p E _p{#W}=}. We show for fairly general graphsGthat ifp _T, thenP _P{#W n} decreases exponentially inn. For the special casesG =G ₀= the simple quadratic lattice andG ₁= the graph which corresponds to bond-percolation on ², we obtain upper and lower bounds for(p) of the formC¦p¦-P _H¦, and bounds forEp{#W} of the formC¦p–p _H¦^–. We also investigate smoothness properties of (p)=E _p{number of clusters per site} =E _p {(#W)^–1; (#W) 1}. This function was introduced by Sykes and Essam, who assumed that (·) has exactly one singularity, namely, atp=p _H. For the graphsG ₀ andG ₁, (i.e., site or bond percolation on ²) we show that (p) is analytic atp p _H and has two continuous derivatives atp=p _H. The emphasis is on rigorous proofs.Research supported by the NSF through a grant to Cornell University.