Three-dimensional trajectory study of the I + HI → IH + I, H + I2 reactions

The quasiclassical trajectory calculation of the I + HI collision is performed in order to study the exchange and endothermic reaction channels. The rate constant of the exchange reaction I′ + HI → HI′ + I is found to be equal to 7.7 × 10¹¹ cm³/mol s at room temperature of 300 K. The study of the endothermic reaction I + HI → H + I₂ shows that it takes place only in configurations with large bend angles. Due to the non-collinear character of this reaction its threshold (2 eV) exceeds significantly the threshold of the minimal energy (collinear) reaction path (1.55 eV).     

At Least n – 1 Intersection Points in a Connected Family of n Unit Circles in the Plane

Let C be a family of n different unit circles in the plane. We show that C determines at least n - c intersection points, where c is the number of connected components in ∪_{C ∈ C}C. This proves a conjecture of A. Bezdek.     

Predictable projections for point process filtrations

Summary We consider a point process with the Polish phase space (X,X) and a system of -fields (x),xX, generated by on certain sets (x)X. We define predictability for random processes indexed byX and for random measures onX and prove the existence and uniqueness of predictable and dual predictable projections under a regularity condition on . ForX= ₂ ⁺ and under monotonicity assumptions on the sets x we will identify the predictable projections of some simple processes as regular versions of certain martingales.     

Analytical fitting of potential energy surfaces for the Hxy systems

Use of the London-Eyring-Polanyi + 3-Center + power-series (LEP -3C -PS ) analytical potential as a fit to potential energy surfaces (PES ) which are known numerically only are suggested. This analytical fit was performed for the diatomics-in-molecules + 3 Center (DIM -3C ) PES of HCl₂ and HI₂ systems. The HCl₂ analytical LEP -3C-PS potential was used for classical trajectory calculations of the Cl' + HCl → HCl' + Cl reaction. The rate constant obtained from these calculations for T = 358° K is 1.95 X 10⁹ cm³/mol sec which is close to the experimental value of 2.5 10⁹ cm³/mol sec.     

Electron and nuclear dynamics of molecular clusters in ultraintense laser fields. I. Extreme multielectron ionization

In this paper we present a theoretical and computational study of extreme multielectron ionization (involving the stripping of all the electrons from light, first-row atoms, and the production of heavily charged ions, e.g., Xe(+q) (q< or =36) from heavy atoms) in elemental and molecular clusters of Xe(n),(D(2))(n), and (CD(4))(n) (n=55-1061) in ultraintense (intensity I=10(15)-10(19) W cm(-2)) laser fields. Single atom or molecule multielectron ionization can be adequately described by the semiclassical barrier suppression ionization (BSI) mechanism. Extreme cluster multielectron ionization is distinct from that of a single atomic or molecular species in terms of the mechanisms, the ionization level and the time scales for electron dynamics and for nuclear motion. The novel compound mechanism of cluster multielectron ionization, which applies when the cluster size (radius R(0)) considerably exceeds the barrier distance for the BSI of a single constituent, involves a sequential-parallel, inner-outer ionization. The cluster inner ionization driven by the BSI for the constituents is induced by a composite field consisting of the laser field and inner fields. The energetics and dynamics of the system consisting of high energy (< or =3 keV) electrons and of less, similar 100 keV ions in the laser field was treated by molecular dynamics simulations, which incorporate electron-electron, electron-ion, ion-ion, and charge-laser interactions. High-energy electron dynamics also incorporates relativistic effects and includes magnetic field effects. We treat inner ionization considering inner field ignition, screening and fluctuation contributions as well as small [(< or =13%)] impact ionization contributions. Subsequent to inner ionization a charged nanoplasma is contained within the cluster, whose response to the composite (laser+inner) field results in outer ionization, which can be approximately described by an entire cluster barrier suppression ionization mechanism.