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MOLSCAT : a program for non-reactive quantum scattering calculations on atomic and molecular collisions.

Hutson, Jeremy M. and Le Sueur, C. Ruth (2019) 'MOLSCAT : a program for non-reactive quantum scattering calculations on atomic and molecular collisions.', Computer physics communications., 241 . pp. 9-18.

Abstract

molscat is a general-purpose program for quantum-mechanical calculations on nonreactive atom– atom, atom–molecule and molecule–molecule collisions. It constructs the coupled-channel equations of atomic and molecular scattering theory, and solves them by propagating the wavefunction or log- derivative matrix outwards from short range to the asymptotic region at long range. It then applies scattering boundary conditions to extract the scattering matrix (S matrix). Built-in coupling cases include atom + rigid linear molecule, atom + vibrating diatom, atom + rigid symmetric top, atom + asymmetricorsphericaltop,rigiddiatom+rigiddiatom,rigiddiatom+asymmetrictop,anddiffractive scattering of an atom from a crystal surface. Interaction potentials may be specified either in program input (for simple cases) or with user-supplied routines. For the built-in coupling cases, molscat can loop over total angular momentum (partial wave) and total parity to calculate elastic and inelastic integral cross sections and spectroscopic line-shape cross sections. Post-processors are available to calculate differential cross sections, transport, relaxation and Senftleben–Beenakker cross sections, and tofittheparametersofscatteringresonances. molscat alsoprovidesaninterfaceforplug-inroutinesto specify coupling cases (Hamiltonians and basis sets) that are not built in; plug-in routines are supplied to handle collisions of a pair of alkali-metal atoms with hyperfine structure in an applied magnetic field. For low-energy scattering, molscat can calculate scattering lengths and effective ranges and can locateandcharacterisescatteringresonancesasafunctionofanexternalvariablesuchasthemagnetic field.

Item Type:Article
Full text:(AM) Accepted Manuscript
Available under License - Creative Commons Attribution Non-commercial No Derivatives.
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Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1016/j.cpc.2019.02.014
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:06 March 2019
Date first made open access:06 March 2020

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