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

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

Multiconfiguration Time-Dependent Hartree-Fock Treatment of Electronic and Nuclear Dynamics in Diatomic Molecules

The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full dimensionality of the electronic motion, uses no model interactions, and is in principle capable of an exact nonrelativistic description of diatomics in electromagnetic fields. An expansion of the wave function in terms of configurations of orbitals whose dependence on internuclear distance is only that provided by the underlying prolate spheroidal coordinate system is demonstrated to provide the key simplifications of the working equations that allow their practical solution. Photoionization cross sections are also computed from the MCTDHF wave function in calculations using short pulses.Comment: Submitted to Phys Rev

Direct extraction of intense-field-induced polarization in the continuum on the attosecond time scale from transient absorption

A procedure is suggested for using transient absorption spectroscopy above the ionization threshold to measure the polarization of the continuum induced by an intense optical pulse. In this way transient absorption measurement can be used to probe subfemtosecond intense field dynamics in atoms and molecules. The method is based on an approximation to the dependence of these spectra on time delay between an attosecond XUV probe pulse and an intense pump pulse that is tested over a wide range of intensities and time delays by all-electrons-active calculations using the multiconfiguration time-dependent Hartree-Fock method in the case of neon

Temperature-pressure scaling for air-fluidized grains on approaches to Point J

We present experiments on a monolayer of air-fluidized beads in which a jamming transition is approached by increasing pressure, increasing packing fraction, and decreasing kinetic energy. This is accomplished, along with a noninvasive measurement of pressure, by tilting the system and examining behavior vs depth. We construct an equation of state and analyze relaxation time vs effective temperature. By making time and effective temperature dimensionless using factors of pressure, bead size, and bead mass, we obtain a good collapse of the data but to a functional form that differs from that of thermal hard-sphere systems. The relaxation time appears to diverge only as the effective temperature to pressure ratio goes to zero

Nuclear Anapole Moments

Nuclear anapole moments are parity-odd, time-reversal-even E1 moments of the electromagnetic current operator. Although the existence of this moment was recognized theoretically soon after the discovery of parity nonconservation (PNC), its experimental isolation was achieved only recently, when a new level of precision was reached in a measurement of the hyperfine dependence of atomic PNC in 133Cs. An important anapole moment bound in 205Tl also exists. In this paper, we present the details of the first calculation of these anapole moments in the framework commonly used in other studies of hadronic PNC, a meson exchange potential that includes long-range pion exchange and enough degrees of freedom to describe the five independent $S-P$ amplitudes induced by short-range interactions. The resulting contributions of pi-, rho-, and omega-exchange to the single-nucleon anapole moment, to parity admixtures in the nuclear ground state, and to PNC exchange currents are evaluated, using configuration-mixed shell-model wave functions. The experimental anapole moment constraints on the PNC meson-nucleon coupling constants are derived and compared with those from other tests of the hadronic weak interaction. While the bounds obtained from the anapole moment results are consistent with the broad ``reasonable ranges'' defined by theory, they are not in good agreement with the constraints from the other experiments. We explore possible explanations for the discrepancy and comment on the potential importance of new experiments.Comment: 53 pages; 10 figures; revtex; submitted to Phys Rev

Atomic Electric Dipole Moments: The Schiff Theorem and Its Corrections

Searches for the permanent electric dipole moments (EDMs) of diamagnetic atoms provide powerful probes of CP-violating hadronic and semileptonic interactions. The theoretical interpretation of such experiments, however, requires careful implementation of a well-known theorem by Schiff that implies a vanishing net EDM for an atom built entirely from point-like, nonrelativistic constituents that interact only electrostatically. Any experimental observation of a nonzero atomic EDM would result from corrections to the point-like, nonrelativistic, electrostatic assumption. We reformulate Schiff's theorem at the operator level and delineate the electronic and nuclear operators whose atomic matrix elements generate corrections to "Schiff screening". We obtain a form for the operator responsible for the leading correction associated with finite nuclear size -- the so-called "Schiff moment" operator -- and observe that it differs from the corresponding operator used in previous Schiff moment computations. We show that the more general Schiff moment operator reduces to the previously employed operator only under certain approximations that are not generally justified. We also identify other corrections to Schiff screening that may not be included properly in previous theoretical treatments. We discuss practical considerations for obtaining a complete computation of corrections to Schiff screening in atomic EDM calculations.Comment: 31 pages, 2 figures, typeset by REVTe