Duo: A general program for calculating spectra of diatomic molecules

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• 作者：Sergei N. Yurchenko^a ; ^{s.yurchenko@ucl.ac.uk" class="auth_mail" title="E-mail the corresponding author} ; Lorenzo Lodi^a ; ^{l.lodi@ucl.ac.uk" class="auth_mail" title="E-mail the corresponding author} ; Jonathan Tennyson^a ; ^{j.tennyson@ucl.ac.uk" class="auth_mail" title="E-mail the corresponding author} ; Andrey V. Stolyarov^b ; ^{avstol@phys.chem.msu.ru" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Diatomics ; Spectroscopy ; One-dimensional Schrö ; dinger equation ; Excited electronic states ; Intramolecular perturbation ; Coupled-channel radial equations ; Transition probabilities ; Intensities
• 刊名：Computer Physics Communications
• 出版年：2016
• 出版时间：May 2016
• 年：2016
• 卷：202
• 期：Complete
• 页码：262-275
• 全文大小：963 K

文摘

class="smallcaps">Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. class="smallcaps">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.

class="smallcaps">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. class="smallcaps">Duo can refine potential energy and coupling curves to best reproduce reference data such as experimental energy levels or line positions. class="smallcaps">Duo is provided as a Fortran 2003 program and has been tested under a variety of operating systems.

Program summary

Program title:class="smallcaps">Duo

Catalogue identifier: AEZJ_v1_0

rogram summary URL:class="interref" data-locatorType="url" data-locatorKey="http://cpc.cs.qub.ac.uk/summaries/AEZJ_v1_0.html">http://cpc.cs.qub.ac.uk/summaries/AEZJ_v1_0.html

Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland

Licensing provisions: Standard CPC licence, class="interref" data-locatorType="url" data-locatorKey="http://cpc.cs.qub.ac.uk/licence/licence.html">http://cpc.cs.qub.ac.uk/licence/licence.html

No. of lines in distributed program, including test data, etc.: 187443

No. of bytes in distributed program, including test data, etc.: 6968371

Distribution format: tar.gz

Programming language: Fortran 2003.

Computer: Any personal computer.

Operating system: Linux, Windows, Mac OS.

Has the code been vectorized or parallelized?: Parallelized

RAM:   Case dependent, typically class="mathmlsrc">class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S0010465516000023&_mathId=si80.gif&_user=111111111&_pii=S0010465516000023&_rdoc=1&_issn=00104655&md5=48676e4e2c3198cdaf1ed03ca9a36b13" title="Click to view the MathML source"><class="mathContainer hidden">class="mathCode">$<$ 10 MB

Classification: 4.3, 4.9, 16.2, 16.3.

Nature of problem: Solving the Schrödinger equation for the nuclear motion of a diatomic molecule with an arbitrary number and type of couplings between electronic states.

Solution method: Solution of the uncoupled problem first, then basis set truncation and solution of the coupled problem. A line list can be computed if a dipole moment function is provided. The potential energy and other curves can be empirically refined by fitting to experimental energies or frequencies, when provided.

Restrictions: The current version is restricted to bound states of the system.

Unusual features: User supplied curves for all objects (potential energies, spin–orbit and other couplings, dipole moment etc.) as analytic functions or on a grid is a program requirement.

Running time: Case dependent. The test runs provided take seconds or a few minutes on a normal PC.