Cookies

We use cookies to ensure that we give you the best experience on our website. By continuing to browse this repository, you give consent for essential cookies to be used. You can read more about our Privacy and Cookie Policy.


Durham Research Online
You are in:

BOUND and FIELD : programs for calculating bound states of interacting pairs of atoms and molecules.

Hutson, Jeremy M. and Le Sueur, C. Ruth (2019) 'BOUND and FIELD : programs for calculating bound states of interacting pairs of atoms and molecules.', Computer physics communications., 241 . pp. 1-8.

Abstract

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 Schrödinger 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.

Item Type:Article
Full text:(AM) Accepted Manuscript
Available under License - Creative Commons Attribution Non-commercial No Derivatives.
Download PDF
(240Kb)
Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1016/j.cpc.2019.02.017
Publisher statement:© 2019 This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
Date accepted:01 March 2019
Date deposited:25 April 2019
Date of first online publication:07 March 2019
Date first made open access:07 March 2020

Save or Share this output

Export:
Export
Look up in GoogleScholar