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Register a new userBOUND and FIELD: programs for calculating bound states of interacting pairs of atoms and molecules
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The BOUND program calculates the bound states of a complex formed from two interacting particles using coupled-channel methods. It is particularly suitable for the bound states of atom-molecule and molecule-molecule Van der Waals complexes and for the near-threshold bound states that are important in ultracold physics. It uses a basis set for all degrees of freedom except $R$, the separation of the centres of mass of the two particles. The Schrodinger equation is expressed as a set of coupled equations in $R$. Solutions of the coupled equations are propagated outwards from the classically forbidden region at short range and inwards from the classically forbidden region at long range, and matched at a point in the central region. Built-in coupling cases include atom + rigid linear molecule, atom + vibrating diatom, atom + rigid symmetric top, atom + asymmetric or spherical top, rigid diatom + rigid diatom, and rigid diatom + asymmetric top. Both programs provide an interface for plug-in routines to specify coupling cases (Hamiltonians and basis sets) that are not built in. With appropriate plug-in routines, BOUND can take account of the effects of external electric, magnetic and electromagnetic fields, locating bound-state energies at fixed values of the fields. The related program FIELD uses the same plug-in routines and locates values of the fields where bound states exist at a specified energy. As a special case, it can locate values of the external field where bound states cross scattering thresholds and produce zero-energy Feshbach resonances. Plug-in routines are supplied to handle the bound states of a pair of alkali-metal atoms with hyperfine structure in an applied magnetic field.
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MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded internally and additional ones may be handled with plug-in routines. Plug-in routines may include external magnetic, electric or photon fields (and combinations of them). Simple interaction potentials are coded internally and more complicated ones may be handled with plug-in routines. BOUND is a general-purpose package for performing calculations of bound-state energies in weakly bound atomic and molecular systems using coupled-channel methods. It solves the same sets of coupled equations as MOLSCAT, and can use the same plug-in routines if desired, but with different boundary conditions. FIELD is a development of BOUND that locates external fields at which a bound state exists with a specified energy. One important use is to locate the positions of magnetically tunable Feshbach resonance positions in ultracold collisions. Versions of these programs before version 2019.0 were released separately. However, there is a significant degree of overlap between their internal structures and usage specifications. This manual therefore describes all three, with careful identification of parts that are specific to one or two of the programs.
A strong inhomogeneous static electric field is used to spatially disperse a rotationally cold supersonic beam of 2,6-difluoroiodobenzene molecules according to their rotational quantum state. The molecules in the lowest lying rotational states are selected and used as targets for 3-dimensional alignment and orientation. The alignment is induced in the adiabatic regime with an elliptically polarized, intense laser pulse and the orientation is induced by the combined action of the laser pulse and a weak static electric field. We show that the degree of 3-dimensional alignment and orientation is strongly enhanced when rotationally state-selected molecules, rather than molecules in the original molecular beam, are used as targets.
A strong inhomogeneous static electric field is used to spatially disperse a supersonic beam of polar molecules, according to their quantum state. We show that the molecules residing in the lowest-lying rotational states can be selected and used as targets for further experiments. As an illustration, we demonstrate an unprecedented degree of laser-induced 1D alignment $(<cos^2theta_{2D}>=0.97)$ and strong orientation of state-selected iodobenzene molecules. This method should enable experiments on pure samples of polar molecules in their rotational ground state, offering new opportunities in molecular science.
A method to calculate the bound states of three-atoms without resorting to an explicit partial wave decomposition is presented. The differential form of the Faddeev equations in the total angular momentum representation is used for this purpose. The method utilizes Cartesian coordinates combined with the tensor-trick preconditioning for large linear systems and Arnoldis algorithm for eigenanalysis. As an example, we consider the He$_3$ system in which the interatomic force has a very strong repulsive core that makes the three-body calculations with standard methods tedious and cumbersome requiring the inclusion of a large number of partial waves. The results obtained compare favorably with other results in the field.
We describe a macroscopic beam splitter for polar neutral molecules. A complex electrode structure is required for the beam splitter which would be very difficult to produce with traditional manufacturing methods. Instead, we make use of a nascent manufacturing technique: 3D printing of a plastic piece, followed by electroplating. This fabrication method opens a plethora of avenues for research, since 3D printing imposes practically no limitations on possible shapes, and the plating produces chemically robust, conductive construction elements with an almost free choice of surface material; it has the added advantage of dramatically reduced production cost and time. Our beam splitter is an electrostatic hexapole guide that smoothly transforms into two bent quadrupoles. We demonstrate the correct functioning of this device by separating a supersonic molecular beam of ND3 into two correlated fractions. It is shown that this device can be used to implement experiments with differential detection wherein one of the fractions serves as a probe and the other as a reference. Reverse operation would allow to merging of two beams of neutral polar molecules.
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