ab initio frame transformation calculations of direct and indirect dissociative recombination rates of HeH+ + e-

The HeH$^+$ cation undergoes dissociative recombination with a free electron to produce neutral He and H fragments. We present calculations using ab initio quantum defects and Fano's rovibrational frame transformation technique, along with the methodology of PRL 89, 263003 (2002), to obtain the recombination rate both in the low-energy (1-300 meV) and high-energy (ca. 0.6 hartree) regions. We obtain very good agreement with experimental results, demonstrating that this relatively simple method is able to reproduce observed rates for both indirect dissociative recombination, driven by rovibrationally autoionizing states in the low-energy region, and direct dissociative recombination, driven by electronically autoionizing Rydberg states attached to higher-energy excited cation channels.Comment: Submitted to Phys Rev

Universal Jamming Phase Diagram in the Hard-Sphere Limit

We present a new formulation of the jamming phase diagram for a class of glass-forming fluids consisting of spheres interacting via finite-ranged repulsions at temperature $T$, packing fraction $\phi$ or pressure $p$, and applied shear stress $\Sigma$. We argue that the natural choice of axes for the phase diagram are the dimensionless quantities $T/p\sigma^3$, $p\sigma^3/\epsilon$, and $\Sigma/p$, where $T$ is the temperature, $p$ is the pressure, $\Sigma$ is the stress, $\sigma$ is the sphere diameter, $\epsilon$ is the interaction energy scale, and $m$ is the sphere mass. We demonstrate that the phase diagram is universal at low $p\sigma^3/\epsilon$; at low pressure, observables such as the relaxation time are insensitive to details of the interaction potential and collapse onto the values for hard spheres, provided the observables are non-dimensionalized by the pressure. We determine the shape of the jamming surface in the jamming phase diagram, organize previous results in relation to the jamming phase diagram, and discuss the significance of various limits.Comment: 8 pages, 5 figure

Dissociative electron attachment to the H2O molecule. I. Complex-valued potential-energy surfaces for the 2B1, 2A1, and 2B2 metastable states of the water anion

We present the results of calculations defining global, three-dimensional representations of the complex-valued potential-energy surfaces of the doublet B1, doublet A1, and doublet B2 metastable states of the water anion that underlie the physical process of dissociative electron attachment to water. The real part of the resonance energies is obtained from configuration-interaction calculations performed in a restricted Hilbert space, while the imaginary part of the energies (the widths) is derived from complex Kohn scattering calculations. A diabatization is performed on the 2A1 and 2B2 surfaces, due to the presence of a conical intersection between them. We discuss the implications that the shapes of the constructed potential-energy surfaces will have upon the nuclear dynamics of dissociative electron attachment to H2O. This work originally appeared as Phys Rev A 75, 012710 (2007). Typesetting errors in the published version have been corrected here.Comment: Corrected version of PRA 75, 012710 (2007

Estimates of rates for dissociative recombination of NO2+_2^+ + e−^- via various mechanisms

We estimate rates for the dissociative recombination (DR) of NO$_2^+$ + e$^-$. Although accurate excited state potential energy curves for the excited states of the neutral are not available, we estimate that the 1 $^2${\Phi}$_g$ and the 1 $^2${\Pi}$_g$ states of the neutral may intersect the ground state cation potential energy surface near its equilibrium geometry. Using fixed nuclei scattering calculations we estimate the rate for direct DR via these states and find it to be significant. We also perform approximate calculations of DR triggered by the indirect mechanism, which suggest that the indirect DR rate for NO$_2^+$ is insignificant compared to the direct rate.Comment: Submitted to Phys Rev

Dissociative electron attachment to the H2O molecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model

We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by using the multi-configuration time-dependent Hartree method. The calculations employ our previously obtained global, complex-valued, potential-energy surfaces for the three (doublet B1, doublet A1, and doublet B2) electronic Feshbach resonances involved in this process. These three metastable states of H2O- undergo several degeneracies, and we incorporate both the Renner-Teller coupling between the B1 and A1 states as well as the conical intersection between the A1 and B2 states into our treatment. The nuclear dynamics are inherently multidimensional and involve branching between different final product arrangements as well as extensive excitation of the diatomic fragment. Our results successfully mirror the qualitative features of the major fragment channels observed, but are less successful in reproducing the available results for some of the minor channels. We comment on the applicability of the local complex potential model to such a complicated resonant system.Comment: Corrected version of Phys Rev A 75, 012711 (2007

Activated dynamics and effective temperature in a steady state sheared glass

We conduct nonequilibrium molecular dynamics simulations to measure the shear stress, the average inherent structure energy, and the effective temperature $T_{eff}$ of a sheared model glass as a function of bath temperature $T$ and shear strain rate. For $T$ above the glass transition temperature $T_0$, the rheology approaches a Newtonian limit and $T_{eff}$ approaches $T$ as the strain rate approaches zero, while for $T<T_0$, the shear stress approaches a yield stress and $T_{eff}$ approaches a limiting value near $T_0$. In the shear-dominated regime at high $T$, high strain rate or at low $T$, we find that the shear stress and the average inherent structure energy each collapse onto a single curve as a function of $T_{eff}$. This indicates that $T_{eff}$ is controlling behavior in this regime.Comment: 4 pages, 2 figures. Revised to include additional data. Inherent structure energy results were included, and much of the shear transformation zone discussion was remove

The Neutrinoless Double Beta Decay: The Case for Germanium Detectors

An overview of the current status of Neutrinoless Double Beta Decay is presented, emphasizing on the case of Germanium Detectors.Comment: 5 figures, Invited contribution at the XXX International Meeting on Fundamental Physics, IMFP2002, February 2002, Jaca, Spain. To appear in Nucl. Phys. B (Proc. Suppl

Equivalence of glass transition and colloidal glass transition in the hard-sphere limit

We show that the slowing of the dynamics in simulations of several model glass-forming liquids is equivalent to the hard-sphere glass transition in the low-pressure limit. In this limit, we find universal behavior of the relaxation time by collapsing molecular-dynamics data for all systems studied onto a single curve as a function of $T/p$, the ratio of the temperature to the pressure. At higher pressures, there are deviations from this universal behavior that depend on the inter-particle potential, implying that additional physical processes must enter into the dynamics of glass-formation.Comment: 4 pages, 4 figure