Two-Variable Identities in Groups and Lie Algebras

We study two-variable Engel-like relations and identities characterizing finite-dimensional solvable Lie algebras and, conjecturally, finite solvable groups and introduce some invariants of finite groups associated with such relations. Bibliography: 29 titles.     

A tight-binding study of LUMO states in ellipsoidal silicon nanocrystals

In this paper we report on tight-binding calculations of lowest unoccupied molecular orbitals states for silicon ellipsoidal nanocrystals. The electronic structure has been calculated for different nanocrystal shapes either keeping constant or varying the number of silicon atoms. We have found that changing the ellipsoid aspect ratio a non-obvious energy level structure is obtained. The implications for the infrared optical transitions and their relationship with the polarization of the radiation involved are discussed.     

Quantum Properties of Odd Excited Negative Binomial States of the Radiation Field

The odd excited negative binomial states are introduced using the photon creation operator by repeated application on negative binomialstates. These states interpolate between the odd displaced Fock states and the odd excited pure thermal states. In this paper both squeezing phenomena (normal squeezing and amplitude squared squeezing) are discussed. Besides discussion of the Glauber second-order correlation function, investigations are carried out for the quasi-probability distribution functions (Wigner function and Q-function). Finally the Pegg-Barnett phase probability distribution is computed for these states.     

A test problem for molecular dynamics integrators

We derive a test problem for evaluating the ability of time-steppingmethods to preserve the statistical properties of systems inmolecular dynamics. We consider a family of deterministic systemsconsisting of a finite number of particles interacting on acompact interval. The particles are given random initial conditionsand interact through instantaneous energy- and momentum-conservingcollisions. As the number of particles, the particle density,and the mean particle speed go to infinity, the trajectory ofa tracer particle is shown to converge to a stationary Gaussianstochastic process. We approximate this system by one describedby a system of ordinary differential equations and provide numericalevidence that it converges to the same stochastic process. Wesimulate the latter system with a variety of numerical integrators,including the symplectic Euler method, a fourth-order Runge-Kuttamethod, and an energyconserving step-and-project method. Weassess the methods' ability to recapture the system's limitingstatistics and observe that symplectic Euler performs significantlybetter than the others for comparable computational expense.     

Structure and Structural Nonrigidity of Tetrachlorodibenzo-p-Dioxin Radical Cations

Ab initio calculations showed that the tetrachlorodibenzo-para-dioxin radical cations (TCDD RCs) with a planar structure have two steady states with asymmetric dioxin cycles. The activation barriers between these states are up to 2 kcal/mole, so that the RCs may be regarded as being structurally nonrigid within the dioxin cycle. The 2,3,7,8-TCDD RC is more stable than the 1,4,6,9-TCDD RC, the energy difference being 5.2 kcal/mole. The adiabatic ionization potential of 2,3,7,8-TCDD (7.54 eV) is 0.1 eV smaller than the corresponding potential of 1,4,6,9-TCDD. These factors account for the increased hemoproteide affinity and hence increased biological activity of 2,3,7,8-TCDD.     

Dicyclopentadienyl complexes of titanium,niobium, and tungsten in the controlled synthesis of poly(methyl methacrylate)

Organometallic compounds Cp₂TiCl₂, (EtC₅H₄)₂NbCl₂, and (PrⁱC₅H₄)₂WCl₂ were assessed as additives that control polymer chain growth in the polymerization of methyl methacrylate. In the presence of compounds mentioned in amounts comparable with that of the initiator, a uniform process with no gel-effect occured and respective linear increase in the molecular weight of the polymer up to high degrees of the monomer conversion was observed.     

Nuclear superstructure {1/2, 0, 1/2} of an La<Subscript>0.93</Subscript>Sr<Subscript>0.07</Subscript>MnO<Subscript>3</Subscript> manganite orthorhombic crystal

The {1/2, 0, 1/2} nuclear superstructure in an La_0.93Sr_0.07MnO₃ manganite orthorhombic crystal is revealed using thermal-neutron diffraction. It is demonstrated that this superlattice belongs to the class of distortion-type structures and is directly associated with a 1/16-type ordering of Mn⁴⁺ and Mn³⁺ ions in a collinear ferromagnetic phase of the La_0.93Sr_0.07MnO₃ manganite.