Yurchenko, SN;
Lodi, L;
Tennyson, J;
Stolyarov, AV;
(2016)
Duo: A general program for calculating spectra of diatomic molecules.
Computer Physics Communications
, 202
pp. 262-275.
10.1016/j.cpc.2015.12.021.
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Abstract
Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. Duo solves the Schrödinger equation for the motion of the nuclei not only for the simple case of uncoupled, isolated electronic states (typical for the ground state of closed-shell diatomics) but also for the general case of an arbitrary number and type of couplings between electronic states (typical for open-shell diatomics and excited states). Possible couplings include spin–orbit, angular momenta, spin-rotational and spin–spin. Corrections due to non-adiabatic effects can be accounted for by introducing the relevant couplings using so-called Born–Oppenheimer breakdown curves. Duo requires user-specified potential energy curves and, if relevant, dipole moment, coupling and correction curves. From these it computes energy levels, line positions and line intensities. Several analytic forms plus interpolation and extrapolation options are available for representation of the curves. Duo can refine potential energy and coupling curves to best reproduce reference data such as experimental energy levels or line positions. Duo is provided as a Fortran 2003 program and has been tested under a variety of operating systems.
| Type: | Article |
|---|---|
| Title: | Duo: A general program for calculating spectra of diatomic molecules |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.cpc.2015.12.021 |
| Publisher version: | http://dx.doi.org/10.1016/j.cpc.2015.12.021 |
| Language: | English |
| Additional information: | © 2016 Elsevier B.V. This manuscript is made available under a Creative Commons Attribution Non-commercial Non-derivative 4.0 International license (CC BY-NC-ND 4.0). This license allows you to share, copy, distribute and transmit the work for personal and non-commercial use providing author and publisher attribution is clearly stated. Further details about CC BY licenses are available at http://creativecommons.org/ licenses/by/4.0. Access may be initially restricted by the publisher. |
| Keywords: | Diatomics; Spectroscopy; One-dimensional Schrödinger equation; Excited electronic states; Intramolecular perturbation; Coupled-channel radial equations; Transition probabilities; Intensities |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1474932 |
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