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By combining electronic structure and scattering calculations, quasidiabatic potential energy surfaces of both bound Rydberg and electronic resonant states of the water molecule are calculated at the multireference configuration-interaction level. The scattering matrix calculated at low collision energy is used to obtain explicitly all couplings elements responsible for the electronic capture to bound Rydberg states. These are used to estimate the cross section arising from the indirect mechanism of dissociative recombination. Additionally, the role of the direct capture and dissociation through the resonant states is explored using wave-packet propagation along one-dimensional slices of the multidimensional potential energy surfaces. [ABSTRACT FROM AUTHOR]

In 1935, Einstein, Podolsky, and Rosen (EPR) considered two particles in an entangled state of motion to illustrate why they questioned the completeness of quantum theory. In past decades, microscopic systems with entanglement in various degrees of freedom have successfully been generated, representing compelling evidence to support the completeness of quantum theory. Today, the generation of an EPR-entangled state of motion of two massive objects of up to the kilogram scale seems feasible with state-of-the-art technology. Recently, the generation and verification of EPR-entangled mirror motion in interferometric gravitational wave detectors was proposed, with the aim of testing quantum theory in the regime of macroscopic objects, and to make available nonclassical probe systems for future tests of modified quantum theories that include (nonrelativistic) gravity. The work presented here builds on these earlier results and proposes a specific Michelson interferometer that includes two high-quality laser mirrors of about 0.1 kg mass each. The mirrors are individually suspended as pendula and located close to each other, and cooled to about 4 K. The physical concepts for the generation of the EPR-entangled center-of-rnass motion of these two mirrors are described. Apart from a test of quantum mechanics in the macroscopic world, the setup is envisioned to test predictions of yet-to-be-elaborated modified quantum theories that include gravitational effects. [ABSTRACT FROM AUTHOR]

The process of resonant ion-pair formation following electron collisions with is studied. The relevant diabatic potential energy surfaces and the electronic couplings between these surfaces are calculated. The reaction is then described using a time-dependent approach with wave packets propagating on the coupled potentials. In order to describe the reaction, it is found necessary to include at least two dimensions in the model. The effects of the Rydberg states on the cross-section for this process are discussed.

Total and differential cross sections for mutual neutralization in He+ and H− collisions at low to intermediate (0.001 eV to 100 eV) are calculated ab initio and fully quantum mechanically. Atomic final-state distributions and isotope effects are investigated. The theoretical model includes dynamics on eleven coupled states of ²Σ+ symmetry, where autoionization is incorporated. The potential-energy curves, autoionization widths, and nonadiabatic couplings of electronic resonant states of HeH are computed by combining structure calculations with electron scattering calculations. The nuclear dynamics is studied using a strict diabatic representation of the resonant states. Effects of rotational couplings between ²Σ+ and ²Π electronic states are investigated in the pure precession approximation. [ABSTRACT FROM AUTHOR]

Theoretical studies of low-energy electron collisions with Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed leading to direct dissociative recombination are presented. The relevant potential energy curves and autoionization widths are calculated by combining electron scattering calculations using the complex Kohn variational method with multireference configuration interaction structure calculations. The dynamics on the four lowest resonant states of all symmetries is studied by the solution of a driven Schrödinger equation. The thermal rate coefficient for dissociative recombination of Due to image rights restrictions, multiple line equation(s) cannot be graphically displayed is calculated and the influence on the thermal rate coefficient from vibrational excited target ions is investigated. [ABSTRACT FROM AUTHOR]

Mutual neutralization in the collisions of H+ and H- is studied both theoretically and experimentally. The quantum-mechanical ab initio model includes covalent states associated with the H(1)+H(n ≤ 3) limits and the collision energy ranges from 1 meV to 100 eV. The reaction is theoretically studied for collisions between different isotopes of the hydrogen ions. From the partial wave scattering amplitude, the differential and total cross sections are computed. The differential cross section is analyzed in terms of forward- and backward-scattering events, showing a dominance of backward scattering which can be understood by examining the phase of the scattering amplitudes for the gerade and ungerade set of states. The isotope dependence of the total cross section is compared with the one obtained using a semiclassical multistate Landau-Zener model. The final state distribution analysis emphasizes the dominance of the n=3 channel for collisions below 10 eV, while at higher collision energies, the n=2 channel starts to become important. For collisions of ions forming a molecular system with a larger reduced mass, the n=2 channel starts to dominate at lower energies. Using a merged ion-beam apparatus, the branching ratios for mutual neutralization in H+ and H- collisions in the energy range from 11 to 185 eV are measured with position- and time-sensitive particle detectors. The measured and calculated branching ratios satisfactorily agree with respect to state contributions. [ABSTRACT FROM AUTHOR]