Realization of Heisenberg models of spin systems with polar molecules in pendular states.

We show that ultra-cold polar diatomic or linear molecules, oriented in an external electric field and mutually coupled by dipole-dipole interactions, can be used to realize the exact Heisenberg XYZ, XXZ and XY models without invoking any approximation. The two lowest lying excited pendular states coupled by microwave or radio-frequency fields are used to encode the pseudo-spin. We map out the general features of the models by evaluating the models constants as functions of the molecular dipole moment, rotational constant, strength and direction of the external field as well as the distance between molecules.

Geometrical picture of the electron-electron correlation at the large- limit.

In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schrödinger equation. Such an error in the different calculations is not directly observable as there is no simple quantum mechanical operator, apart from correlation functions, that correspond to such quantity. Here, we use the dimensional scaling approach, in which the electrons are localized at the large-dimensional scaled space, to describe a geometric picture of the electronic correlation.

Thermodynamic feasibility of shipboard conversion of marine plastics to blue diesel for self-powered ocean cleanup.

Collecting and removing ocean plastics can mitigate their environmental impacts; however, ocean cleanup will be a complex and energy-intensive operation that has not been fully evaluated. This work examines the thermodynamic feasibility and subsequent implications of hydrothermally converting this waste into a fuel to enable self-powered cleanup. A comprehensive probabilistic exergy analysis demonstrates that hydrothermal liquefaction has potential to generate sufficient energy to power both the process and the ship performing the cleanup.

Dimensional Interpolation for Random Walk.

We employ a simple and accurate dimensional interpolation formula for the shapes of random walks at = 3 and = 2 based on the analytically known solutions at both limits = ∞ and = 1. The results obtained for the radius of gyration of an arbitrary shaped object have about 2% error compared with accurate numerical results at = 3 and = 2. We also calculated the asphericity for a three-dimensional random walk using the dimensional interpolation formula.

Jan Peter Toennies: an ebullient serendipitous adventurer.

Our 1. Prologue section applauds some previous celebrations of Peter's inspiring ebullient adventures, including a remarkable new book by Giorgio Benedek and Peter on investigations of surfaces by helium beam scattering. The next sections treat 2.

Dimensional interpolation for metallic hydrogen.

We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits D = 1 and D = ∞ to obtain D = 3 ground-state energy of metallic hydrogen. We also present results describing the phase transitions for different symmetries of three-dimensional structure lattices. The interpolation formula not only predicts fairly accurate energies but also predicts a correct functional form of the energy as a function of the lattice parameters.

Pendular alignment and strong chemical binding are induced in helium dimer molecules by intense laser fields.

Intense pulsed-laser fields have provided means to both induce spatial alignment of molecules and enhance strength of chemical bonds. The duration of the laser field typically ranges from hundreds of picoseconds to a few femtoseconds. Accordingly, the induced "laser-dressed" properties can be adiabatic, existing only during the pulse, or nonadiabatic, persisting into the subsequent field-free domain.

Exploring Unorthodox Dimensions for Two-Electron Atoms.

Melding quantum and classical mechanics is an abiding quest of physical chemists who strive for heuristic insights and useful tools. We present a surprisingly simple and accurate treatment of ground-state two-electron atoms. It makes use of only the dimensional dependence of a hydrogen atom, together with the exactly known first-order perturbation value of the electron-electron interaction, both quintessentially quantum, and the D → ∞ limit, entirely classical.

Michael Polanyi: Patriarch of Chemical Dynamics and Tacit Knowing.

Connecting Science and the Humanities was the title of the symposium on Michael Polanyi that took place at the Technische Universität Berlin (Technical University of Berlin) in October 2016. This essay, which appraises the scientific and philosophical contributions of Michael Polanyi, is based on the presentation given by Dr. Herschbach on this occasion.

Quantum Computation using Arrays of N Polar Molecules in Pendular States.

We investigate several aspects of realizing quantum computation using entangled polar molecules in pendular states. Quantum algorithms typically start from a product state |00⋯0⟩ and we show that up to a negligible error, the ground states of polar molecule arrays can be considered as the unentangled qubit basis state |00⋯0⟩ . This state can be prepared by simply allowing the system to reach thermal equilibrium at low temperature (<1 mK).

Prospects for quantum computing with an array of ultracold polar paramagnetic molecules.

Arrays of trapped ultracold molecules represent a promising platform for implementing a universal quantum computer. DeMille [Phys. Rev.

Theodore William Richards: apostle of atomic weights and Nobel Prize winner in 1914.

In recognition of his exact determinations of the atomic weights of a large number of the chemical elements, T. W. Richards received the Nobel Prize in Chemistry in 1914.

Implementation of quantum logic gates using polar molecules in pendular states.

We present a systematic approach to implementation of basic quantum logic gates operating on polar molecules in pendular states as qubits for a quantum computer. A static electric field prevents quenching of the dipole moments by rotation, thereby creating the pendular states; also, the field gradient enables distinguishing among qubit sites. Multi-target optimal control theory is used as a means of optimizing the initial-to-target transition probability via a laser field.

Merged-beams for slow molecular collision experiments.

Molecular collisions can be studied at very low relative kinetic energies, in the milliKelvin range, by merging codirectional beams with much higher translational energies, extending even to the kiloKelvin range, provided that the beam speeds can be closely matched. This technique provides far more intensity and wider chemical scope than methods that require slowing both collision partners. Previously, at far higher energies, merged beams have been widely used with ions and/or neutrals formed by charge transfer.

Minimalist model for force-dependent DNA replication.

In experiments using optical or magnetic tweezers, investigators have monitored the rate at which polymerase enzymes catalyze DNA replication when the template strand is subjected to a stretching force. For T7, Klenow, and Sequenase polymerases, the replication rate increases modestly at low tension and then decreases markedly at higher tension. Molecular-dynamics (MD) simulations using x-ray structure data for the open and closed complexes of the Taq enzyme with DNA revealed that the dependence of replication rate on tension could be accounted for in terms of the induced enthalpy changes for the two DNA segments adjacent to the site of the added nucleotide.

Entanglement of polar symmetric top molecules as candidate qubits.

Proposals for quantum computing using rotational states of polar molecules as qubits have previously considered only diatomic molecules. For these the Stark effect is second-order, so a sizable external electric field is required to produce the requisite dipole moments in the laboratory frame. Here we consider use of polar symmetric top molecules.

Entanglement of polar molecules in pendular states.

In proposals for quantum computers using arrays of trapped ultracold polar molecules as qubits, a strong external field with appreciable gradient is imposed in order to prevent quenching of the dipole moments by rotation and to distinguish among the qubit sites. That field induces the molecular dipoles to undergo pendular oscillations, which markedly affect the qubit states and the dipole-dipole interaction. We evaluate entanglement of the pendular qubit states for two linear dipoles, characterized by pairwise concurrence, as a function of the molecular dipole moment and rotational constant, strengths of the external field and the dipole-dipole coupling, and ambient temperature.

Molecular collisions, from warm to ultracold.

This introductory article contrasts molecular collisions, particularly reactive collisions, in the familiar "warm" domain with the ultracold regime where the relative deBroglie wavelengths become long compared with the range of interaction of the collision partners. Ultracold collisions have much greater sensitivity to entrance channel interactions, so offer the prospect of tuning by external fields to control onset of reaction. However, for ultracold collisions, kinematic constraints impose severe limitations on the observable dynamical properties.

Unique Properties of Thermally Tailored Copper: Magnetically Active Regions and Anomalous X-ray Fluorescence Emissions.

When high-purity copper (>/=99.98%(wt)) is melted, held in its liquid state for a few hours with iterative thermal cycling, then allowed to resolidify, the ingot surface is found to have many small regions that are magnetically active. X-ray fluorescence analysis of these regions exhibit remarkably intense lines from "sensitized elements" (SE), including in part or fully the contiguous series V, Cr, Mn, Fe, and Co.

Dimensional scaling treatment of stability of simple diatomic molecules induced by superintense, high-frequency laser fields.

We present results obtained using dimensional scaling with high-frequency Floquet theory to evaluate the stability of gas phase simple diatomic molecules in superintense laser fields. The large-D limit provides a simple model that captures the main physics of the problem, which imposes electron localization along the polarization direction of the laser field. This localization markedly reduces the ionization probability and can enhance chemical bonding when the laser strength becomes sufficiently strong.

Dimensional scaling treatment of stability of atomic anions induced by superintense, high-frequency laser fields.

We show that dimensional scaling, combined with the high-frequency Floquet theory, provides useful means to evaluate the stability of gas phase atomic anions in a superintense laser field. At the large-dimension limit (D-->infinity), in a suitably scaled space, electrons become localized along the polarization direction of the laser field. We find that calculations at large D are much simpler than D=3, yet yield similar results for the field strengths needed to bind an "extra" one or two electrons to H and He atoms.

Manipulation of slow molecular beams by static external fields.

Deflection by magnetic or electric field gradients has long been used to analyze or to alter the translational trajectories of neutral gas-phase atoms or molecules. Recent work has developed sources of slow, cold molecular beams that offer means to enhance markedly the attainable deflections, which are inversely proportional to the translational kinetic energy. The sensitivity and resolution can thus be much increased, typically by factors of 10(2)-10(4).

Simple and surprisingly accurate approach to the chemical bond obtained from dimensional scaling.

We present a new dimensional scaling transformation of the Schrödinger equation for the two electron bond. This yields, for the first time, a good description of the bond via D scaling. There also emerges, in the large-D limit, an intuitively appealing semiclassical picture, akin to a molecular model proposed by Bohr in 1913.

Bohr's 1913 molecular model revisited.

It is generally believed that the old quantum theory, as presented by Niels Bohr in 1913, fails when applied to few electron systems, such as the H(2) molecule. Here, we find previously undescribed solutions within the Bohr theory that describe the potential energy curve for the lowest singlet and triplet states of H(2) about as well as the early wave mechanical treatment of Heitler and London. We also develop an interpolation scheme that substantially improves the agreement with the exact ground-state potential curve of H(2) and provides a good description of more complicated molecules such as LiH, Li(2), BeH, and He(2).

High-pressure vibrational spectroscopy of sulfur dioxide.

Solid sulfur dioxide was investigated by vibrational spectroscopy over a broad pressure and temperature range, extending to 32.5 GPa at 75-300 K in diamond anvil cells. Synchrotron infrared spectra provided the first measurements of the pressure dependence of the lattice modes in the far-IR region.