How to cite Duo

  • Main program reference: [4].

  • Exponential decay expansion POLYNOM_DECAY_24: [5].

  • Continuum (unbound) state identification and bound/unbound line-list processing (thresh_bound): [6].

  • \Omega representation: [3].

  • Hyperfine solver in Duo: [7].

  • Electric quadrupole calculations: [8, 9].

  • Magnetic dipole calculations: [9].

  • Lande g-factors: [10].

References

[1]

Ryan P. Brady, Charlie Drury, Sergei N. Yurchenko, and Jonathan Tennyson. Numerical Equivalence of Diabatic and Adiabatic Representations in Diatomic Molecules. J. Chem. Theory Comput., 20:2127–2139, 2024. doi:10.1021/acs.jctc.3c01150.

[2]

R. P. Brady. A strict and internally consistent diabatic representation for coupled N-state diatomics: a hybrid asymptotic-property-based diabatization method. J. Chem. Phys., 162:174105, 2025. doi:10.1063/5.0260594.

[3]

Ryan P. Brady and Sergei N. Yurchenko. Spin-orbit induced non-adiabatic dynamics: an exact ω-representation. 2026. URL: https://arxiv.org/abs/2603.06306, arXiv:2603.06306.

[4]

Sergei N. Yurchenko, Lorenzo Lodi, Jonathan Tennyson, and Andrey V. Stolyarov. Duo: a general program for calculating spectra of diatomic molecules. Comput. Phys. Commun., 202:262 – 275, 2016. URL: http://www.sciencedirect.com/science/article/pii/S0010465516000023, doi:http://dx.doi.org/10.1016/j.cpc.2015.12.021.

[5]

Laxmi Prajapat, Pawel Jagoda, Lorenzo Lodi, Maire N. Gorman, Sergei N. Yurchenko, and Jonathan Tennyson. ExoMol molecular line lists - XXIII. Spectra of PO and PS. MNRAS, 472:3648–3658, 2017. URL: http://dx.doi.org/10.1093/mnras/stx2229, doi:10.1093/mnras/stx2229.

[6]

Sergei N Yurchenko, Emma Nogué, Ala'a A A Azzam, and Jonathan Tennyson. ExoMol line lists - XLVII. Rovibronic spectrum of aluminium monochloride (AlCl). MNRAS, 520(4):5183–5191, 2022. doi:10.1093/mnras/stac3757.

[7]

Qianwei Qu, Sergei N. Yurchenko, and Jonathan Tennyson. A variational model for the hyperfine resolved spectrum of VO in its ground electronic state. J. Chem. Phys., 157:124305, 2022. doi:10.1063/5.0105965.

[8]

W. Somogyi, S. N. Yurchenko, and A. Yachmenev. Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H$_2$, CO, HF, and O$_2$ molecules. J. Chem. Phys., 155:214303, 2021. doi:10.1063/5.0063256.

[9] (1,2)

Wilfrid Somogyi, Sergey N. Yurchenko, and Gap-Sue Kim. An \textit ab initio spectroscopic model of the molecular oxygen atmospheric and infrared bands. Phys. Chem. Chem. Phys., 26:27419–27430, 2024. doi:10.1039/D4CP02619E.

[10]

Mikhail Semenov, Sergei. N. Yurchenko, and Jonathan Tennyson. Predicted lande g-factors for open shell diatomic molecules. J. Mol. Spectrosc., 330:57–62, 2016. doi:10.1016/j.jms.2016.11.004.

[11]

R. P. Brady. A strict and internally consistent diabatic representation for coupled N-state diatomics: a hybrid asymptotic-property-based diabatization method. J. Chem. Phys., 162:174105, 2025. doi:10.1063/5.0260594.

[12]

Andrei Sokolov, Ryan P Brady, Sergei N Yurchenko, and Jonathan Tennyson. ExoMol photodissociation cross-sections - IV. Photodissociation rates of the CH radical. MNRAS, 543:1435–1446, 2025. doi:10.1093/mnras/staf1563.

[13]

Sergei N Yurchenko, Hugo Wharton, Ryan Brady, and Jonathan Tennyson. ExoMol line lists - LXVII. A rovibronic spectrum of the Methylidyne radical (CH). MNRAS, :, 2025.

[14]

Georgi B Mitev, Marco Pezzella, Charles A Bowesman, Jingxin Zhang, Sergei N Yurchenko, and Jonathan Tennyson. ExoMol photodissociation cross-sections - II. Continuum absorption and pre-dissociation spectra for the hydroxyl radical. MNRAS, 539:3732–3740, 2025. doi:10.1093/mnras/staf729.

[15]

Tereza Uhlíková, Sergei N. Yurchenko, Armando N. Perri, Jonathan Tennyson, and Gap-Sue Kim. Computing photodissociation cross sections and quasi-continuum properties of the NH radical. J. Chem. Phys., 162:144108, 2025. doi:10.1063/5.0262447.

[16]

Malathe Khalil, Salman Mahmoud, Ryan P. Brady, Mubarak Almehairbi, Marko Gacesa, Sergei N. Yurchenko, Jonathan Tennyson, Amal Al Ghaferi, and Nayla El-Kork. Theoretical investigation of the A $^1\Pi $ - X $^1\Sigma ^+$, B $^1\Sigma ^+$ - X $^1\Sigma ^+$, C $^1\Sigma ^+$ - X $^1\Sigma ^+$ and E $^1\Pi $ - X $^1\Sigma ^+$ transitions of the CO molecule. Phys. Chem. Chem. Phys., 27:2783–2801, 2025. doi:10.1039/D4CP03418J.

[17]

Georgi B Mitev, Charles A Bowesman, Jingxin Zhang, Sergei N Yurchenko, and Jonathan Tennyson. ExoMol line lists - LXI. A trihybrid line list for rovibronic transitions of the hydroxyl radical (OH). MNRAS, 536:3401–3420, 2024. doi:10.1093/mnras/stae2803.

[18]

Georgi B. Mitev, Jonathan Tennyson, and Sergei N. Yurchenko. Predissociation dynamics of the hydroxyl radical (OH) based on a five-state spectroscopic model. J. Chem. Phys., 160:144110, 2024. doi:10.1063/5.0198241.

[19]

Charles A Bowesman, Qianwei Qu, Laura K McKemmish, Sergei N Yurchenko, and Jonathan Tennyson. ExoMol line lists - LV: Hyperfine-resolved molecular line list for vanadium monoxide ($^51$V$^16$O). MNRAS, 529(2):1321–1332, 2024. doi:10.1093/mnras/stae542.

[20]

Jonathan Tennyson, Tibor Furtenbacher, Sergei N. Yurchenko, and Attila G. Császár. Empirical rovibrational energy levels for nitrous oxide. J. Quant. Spectrosc. Radiat. Transf., pages 108902, 2024. doi:10.1016/j.jqsrt.2024.108902.

[21]

Sergei N Yurchenko, Wojciech Szajna, Rafał Hakalla, Mikhail Semenov, Andrei Sokolov, Jonathan Tennyson, Robert R Gamache, Yakiv Pavlenko, and Mirek R Schmidt. ExoMol line lists - LIV: Empirical line lists for AlH and AlD and experimental emission spectroscopy of AlD in A $^1\Pi $ ($v$ = 0, 1, 2). MNRAS, 527:9736–9756, 2024. doi:10.1093/mnras/stad3802.

[22]

Sergei N Yurchenko, Ryan P Brady, Jonathan Tennyson, Alexander N Smirnov, Oleg A Vasilyev, and Victor G Solomonik. ExoMol line lists - LIII: empirical rovibronic spectra of yttrium oxide. MNRAS, 527:4899–4912, 2024. doi:10.1093/mnras/stad3225.

[23]

Charles A. Bowesman, Sergei N. Yurchenko, and Jonathan Tennyson. A hyperfine-resolved spectroscopic model for vanadium monoxide ($^51$V$^16$O). Mol. Phys., 122:e2255299, 2024. doi:10.1080/00268976.2023.2255299.

[24]

V.G. Ushakov, M. Semenov, S.N. Yurchenko, A. Yu. Ermilov, and E.S. Medvedev. Improved potential-energy and dipole-moment functions of the ground electronic state of phosphorus nitride. J. Mol. Spectrosc., pages 111804, 2023. doi:10.1016/j.jms.2023.111804.

[25]

Qianwei Qu, Sergei N. Yurchenko, and Jonathan Tennyson. An empirical spectroscopic model for eleven electronic states of VO. J. Mol. Spectrosc., 391:111733, 2023. doi:10.1016/j.jms.2022.111733.

[26]

Mikhail Semenov, Nicholas Clark, Sergei N Yurchenko, Gap-Sue Kim, and Jonathan Tennyson. ExoMol line lists - XLVI. Empirical rovibronic spectra of silicon mononitrate (SiN) covering the six lowest electronic states and four isotopologues. MNRAS, 516:1158–1169, 2022. doi:10.1093/mnras/stac2004.

[27]

Marco Pezzella, Jonathan Tennyson, and Sergei N. Yurchenko. ExoMol photodissociation cross-sections - I. HCl and HF. MNRAS, 514:4413–4425, 2022. doi:10.1093/mnras/stac1634.

[28]

R. P. Brady, S. N. Yurchenko, G.-S. Kim, W. Somogyi, and J. Tennyson. An \textit ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation. Phys. Chem. Chem. Phys., 24:24076–24088, 2022. doi:10.1039/D2CP03051A.

[29]

Charles A. Bowesman, Hanieh Akbari, W.Scott. Hopkins, Sergei N. Yurchenko, and Jonathan Tennyson. Fine and hyperfine resolved empirical energy levels of VO. J. Quant. Spectrosc. Radiat. Transf., 289:108295, 2022. doi:10.1016/j.jqsrt.2022.108295.

[30]

Qianwei Qu, Sergei N. Yurchenko, and Jonathan Tennyson. A Method for the Variational Calculation of Hyperfine-Resolved Rovibronic Spectra of Diatomic Molecules. J. Chem. Theory Comput., 18:1808–1820, 2022. doi:10.1021/acs.jctc.1c01244.

[31]

Alec Owens, Sophie Dooley, Luke McLaughlin, Brandon Tan, Guanming Zhang, Sergei N Yurchenko, and Jonathan Tennyson. ExoMol line lists - XLV. Rovibronic molecular line lists of calcium monohydride (CaH) and magnesium monohydride (MgH). MNRAS, 511:5448–5461, 2022. doi:10.1093/mnras/stac371.

[32]

Sergei N Yurchenko, Jonathan Tennyson, Anna-Maree Syme, Ahmad Y Adam, Victoria H J Clark, Bridgette Cooper, C Pria Dobney, Shaun T E Donnelly, Maire N Gorman, Anthony E Lynas-Gray, Thomas Meltzer, Alec Owens, Qianwei Qu, Mikhail Semenov, Wilfrid Somogyi, Apoorva Upadhyay, Samuel Wright, and Juan C Zapata Trujillo. ExoMol line lists - XLIV. IR and UV line list for silicon monoxide ($^28$Si$^16$O). MNRAS, 510:903–919, 2021. doi:10.1093/mnras/stab3267.

[33]

Charles A Bowesman, Meiyin Shuai, Sergei N Yurchenko, and Jonathan Tennyson. A high resolution line list for AlO. MNRAS, 508:3181–3193, 2021. doi:10.1093/mnras/stab2525.

[34]

Mikhail Semenov, Nayla El-Kork, Sergei N. Yurchenko, and Jonathan Tennyson. Rovibronic spectroscopy of PN from first principles. Phys. Chem. Chem. Phys., 23:22057–22066, 2021. doi:10.1039/D1CP02537F.

[35]

Qianwei Qu, Sergei N Yurchenko, and Jonathan Tennyson. ExoMol molecular line lists - XLII. Rovibronic molecular line list for the low-lying states of NO. MNRAS, 504:5768–5777, 2021. URL: https://doi.org/10.1093/mnras/stab1154, doi:10.1093/mnras/stab1154.

[36]

Qianwei Qu, Bridgette Cooper, Sergei N. Yurchenko, and Jonathan Tennyson. A spectroscopic model for the low-lying electronic states of NO. J. Chem. Phys., 154:074112, 2021. URL: https://doi.org/10.1063/5.0038527, doi:10.1063/5.0038527.

[37]

Daniel Darby-Lewis, Jonathan Tennyson, Sergei N Yurchenko, and Kerry Lawson. Vibrationally resolved electron impact electronic excitation of BeH. J. Phys. B: At. Mol. Opt. Phys., 53:135202, 2020. URL: https://doi.org/10.1088%2F1361-6455%2Fab87e9, doi:10.1088/1361-6455/ab87e9.

[38]

Daniel Darby-Lewis, Jonathan Tennyson, Sergei N Yurchenko, and Kerry Lawson. Vibrationally resolved electron impact electronic excitation of BeH. J. Phys. B: At. Mol. Opt. Phys., 53:135202, 2020. doi:10.1088/1361-6455/ab87e9.

[39]

Alexander N. Smirnov, Victor G. Solomonik, Sergei N. Yurchenko, and Jonathan Tennyson. Spectroscopy of YO from first principles. Phys. Chem. Chem. Phys., 21:22794–22810, 2019. URL: http://dx.doi.org/10.1039/C9CP03208H, doi:10.1039/C9CP03208H.

[40]

Maire N Gorman, Sergei N Yurchenko, and Jonathan Tennyson. ExoMol molecular line lists XXXVI: X$^2\Pi $-X$^2\Pi $ and A$^2\Sigma $-X$^2\Pi $ transitions of SH. MNRAS, 490:1652–1665, 2019. URL: https://doi.org/10.1093/mnras/stz2517, doi:10.1093/mnras/stz2517.

[41]

Jonathan Langleben, Jonathan Tennyson, Sergei N Yurchenko, and Peter Bernath. ExoMol line list - XXXIV. A rovibrational line list for phosphinidene (PH) in its $X\, ^3\Sigma ^-$ and $a\, ^1\Delta $ electronic states. MNRAS, 488:2332–2342, 2019. URL: https://doi.org/10.1093/mnras/stz1856, arXiv:http://oup.prod.sis.lan/mnras/article-pdf/488/2/2332/28973980/stz1856.pdf, doi:10.1093/mnras/stz1856.

[42]

Heng Ying Li, Sergei N Yurchenko, and Jonathan Tennyson. ExoMol line lists - XXXII. The rovibronic spectrum of MgO. MNRAS, 486:2351–2365, 2019. doi:10.1093/mnras/stz912.

[43]

Laura K McKemmish, Thomas Masseron, H Jens Hoeijmakers, Víctor Pérez-Mesa, Simon L Grimm, Sergei N Yurchenko, and Jonathan Tennyson. ExoMol molecular line lists - XXXIII. The spectrum of Titanium Oxide. MNRAS, 488:2836–2854, 2019. URL: https://doi.org/10.1093/mnras/stz1818, arXiv:http://oup.prod.sis.lan/mnras/article-pdf/488/2/2836/29008448/stz1818.pdf, doi:10.1093/mnras/stz1818.

[44]

D. Darby-Lewis, J. Tennyson, K. D. Lawson, S. N. Yurchenko, M. F. Stamp, A. Shaw, S. Brezinsek, and JET Contributors. Synthetic spectra of BeH, BeD and BeT for emission modeling in jet plasmas. J. Phys. B: At. Mol. Opt. Phys., 2018. doi:10.1088/1361-6455/aad6d0.

[45]

Apoorva Upadhyay, Eamon K. Conway, Jonathan Tennyson, and Sergei N. Yurchenko. ExoMol line lists XXV: A hot line list for silicon sulphide, SiS. MNRAS, 477:1520–1527, 2018. doi:10.1093/mnras/sty998.

[46]

Sergei N. Yurchenko, Wesley Bond, Maire N. Gorman, Lorenzo Lodi, Laura K. McKemmish, William Nunn, Rohan Shah, and Jonathan Tennyson. ExoMol molecular line lists - XXVI: Spectra of SH and NS. MNRAS, 478:270–282, 2018. doi:10.1093/mnras/sty939.

[47]

S. N. Yurchenko, Frances Sinden, Lorenzo Lodi, Christian Hill, Maire N. Gorman, and J. Tennyson. ExoMol Molecular linelists – XXIV: A new hot line list for silicon monohydride, SiH. MNRAS, 473:5324–5333, 2018. doi:10.1093/mnras/stx2738.

[48]

S. N. Yurchenko, Istvan Szabo, Elizaveta Pyatenko, and J. Tennyson. ExoMol Molecular line lists XXXI: The spectrum of C$_2$. MNRAS, 480:3397–3411, 2018. doi:10.1093/mnras/sty2050.

[49]

Sergei N. Yurchenko, Henry Williams, Paul C. Leyland, Lorenzo Lodi, and Jonathan Tennyson. ExoMol linelists XXVIII: The rovibronic spectrum of AlH. MNRAS, 479:1401–1411, 2018. doi:10.1093/mnras/sty1524.

[50]

Andy Wong, Sergei N. Yurchenko, Peter Bernath, Holger S. P. Müller, Stephanie McConkey, and Jonathan Tennyson. ExoMol line list - XXI. Nitric Oxide (NO). MNRAS, 470:882–897, 2017. URL: http://dx.doi.org/10.1093/mnras/stx1211, doi:10.1093/mnras/stx1211.

[51]

Laura K. McKemmish, Sergei N. Yurchenko, and Jonathan Tennyson. ExoMol line lists - XVIII. The high-temperature spectrum of VO. MNRAS, 463:771–793, 2016. doi:10.1093/mnras/stw1969.

[52]

Sergei N. Yurchenko, Audra Blissett, Usama Asari, Marcus Vasilios, Christian Hill, and Jonathan Tennyson. ExoMol molecular line lists - XIII. The spectrum of CaO. MNRAS, 456:4524–4532, 2016. URL: http://mnras.oxfordjournals.org/content/456/4/4524.abstract, arXiv:http://mnras.oxfordjournals.org/content/456/4/4524.full.pdf+html, doi:10.1093/mnras/stv2858.

[53]

Laura K. McKemmish, Sergei N. Yurchenko, and Jonathan Tennyson. Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO). Mol. Phys., 114:3232–3248, 2016. doi:10.1080/00268976.2016.1225994.

[54]

Andrei T. Patrascu, Sergei N. Yurchenko, and Jonathan Tennyson. ExoMol molecular line lists - IX. The spectrum of AlO. MNRAS, 449:3613–3619, 2015. doi:10.1093/mnras/stv507.

[55]

Tom Rivlin, Lorenzo Lodi, Sergei N. Yurchenko, Jonathan Tennyson, and Robert J. Le Roy. ExoMol molecular line lists - X. The spectrum of sodium hydride. MNRAS, 451:634–638, 2015. doi:10.1093/mnras/stv979.

[56]

Lorenzo Lodi, Sergei N. Yurchenko, and Jonathan Tennyson. The calculated rovibronic spectrum of scandium hydride, ScH. Mol. Phys., 113(13-14):1998–2011, 2015. doi:10.1080/00268976.2015.1029996.

[57]

Andrei T. Patrascu, Christian Hill, Jonathan Tennyson, and Sergei N. Yurchenko. Study of the electronic and rovibronic structure of the $X ^2\Sigma ^+$, $A ^2\Pi $, and $B ^2\Sigma ^+$ states of AlO. J. Chem. Phys., 141:144312, 2014. doi:10.1063/1.4897484.