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IRIS
A theoretical model for isotopologues of beryllium monohydride, BeH, BeD and BeT, A 2P to X 2Σ+ visible and X 2Σ+ to X 2Σ+ infrared rovibronic spectra is presented. The MARVEL procedure is used to compute empirical rovibronic energy levels for BeH, BeD and BeT, using experimental transition data for the X 2Σ+, A 2P, and C 2Σ+ states. The energy levels from these calculations are then used in the program Duo to produce a potential energy curve for the ground state, X 2S, and to fit an improved potential energy curve for the first excited state, A 2P, including a spin-orbit coupling term, a λ-doubling state to state (A-X states) coupling term, and Born-Oppenheimer breakdown terms for both curves. These, along with a previously computed ab initio dipole curve for the X and A states are used to generate vibrational-rotational wavefunctions, transition energies and A-values. From the transition energies and Einstein coefficients, accurate assigned synthetic spectra for BeH and its isotopologues are obtained at given rotational and vibrational temperatures. The BeH spectrum is compared with a high resolution hollow-cathode lamp spectrum and the BeD spectrum with high resolution spectra from JET giving effective vibrational and rotational temperatures. Full A-X and X-X line lists are given for BeH, BeD and BeT and provided as supplementary data on the ExoMol website.
Synthetic spectra of BeH, BeD and BeT for emission modeling in JET plasmas
Darby-Lewis, D.;Tennyson, J.;Lawson, K. D.;Yurchenko, S. N.;Stamp, M. F.;Shaw, A.;Brezinsek, S.;X. Litaudon;S. Abduallev;M. Abhangi;P. Abreu;M. Afzal;K. M. Aggarwal;T. Ahlgren;J. H. Ahn;L. Aho-Mantila;N. Aiba;M. Airila;R. Albanese;V. Aldred;D. Alegre;E. Alessi;P. Aleynikov;A. Alfier;A. Alkseev;M. Allinson;B. Alper;E. Alves;G. Ambrosino;R. Ambrosino;L. Amicucci;V. Amosov;E. Andersson Sundén;M. Angelone;M. Anghel;C. Angioni;L. Appel;C. Appelbee;P. Arena;M. Ariola;H. Arnichand;S. Arshad;A. Ash;N. Ashikawa;V. Aslanyan;O. Asunta;F. Auriemma;Y. Austin;L. Avotina;M. D. Axton;C. Ayres;M. Bacharis;A. Baciero;D. Baião;S. Bailey;A. Baker;I. Balboa;M. Balden;N. Balshaw;R. Bament;J. W. Banks;Y. F. Baranov;M. A. Barnard;D. Barnes;M. Barnes;R. Barnsley;A. Baron Wiechec;L. Barrera Orte;M. Baruzzo;V. Basiuk;M. Bassan;R. Bastow;A. Batista;P. Batistoni;R. Baughan;B. Bauvir;L. Baylor;B. Bazylev;J. Beal;P. S. Beaumont;M. Beckers;B. Beckett;A. Becoulet;N. Bekris;M. Beldishevski;K. Bell;F. Belli;M. 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2018-01-01
Abstract
A theoretical model for isotopologues of beryllium monohydride, BeH, BeD and BeT, A 2P to X 2Σ+ visible and X 2Σ+ to X 2Σ+ infrared rovibronic spectra is presented. The MARVEL procedure is used to compute empirical rovibronic energy levels for BeH, BeD and BeT, using experimental transition data for the X 2Σ+, A 2P, and C 2Σ+ states. The energy levels from these calculations are then used in the program Duo to produce a potential energy curve for the ground state, X 2S, and to fit an improved potential energy curve for the first excited state, A 2P, including a spin-orbit coupling term, a λ-doubling state to state (A-X states) coupling term, and Born-Oppenheimer breakdown terms for both curves. These, along with a previously computed ab initio dipole curve for the X and A states are used to generate vibrational-rotational wavefunctions, transition energies and A-values. From the transition energies and Einstein coefficients, accurate assigned synthetic spectra for BeH and its isotopologues are obtained at given rotational and vibrational temperatures. The BeH spectrum is compared with a high resolution hollow-cathode lamp spectrum and the BeD spectrum with high resolution spectra from JET giving effective vibrational and rotational temperatures. Full A-X and X-X line lists are given for BeH, BeD and BeT and provided as supplementary data on the ExoMol website.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11563/134617
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simulazione ASN
Il report seguente simula gli indicatori relativi alla propria produzione scientifica in relazione alle soglie ASN 2023-2025 del proprio SC/SSD. Si ricorda che il superamento dei valori soglia (almeno 2 su 3) è requisito necessario ma non sufficiente al conseguimento dell'abilitazione. La simulazione si basa sui dati IRIS e sugli indicatori bibliometrici alla data indicata e non tiene conto di eventuali periodi di congedo obbligatorio, che in sede di domanda ASN danno diritto a incrementi percentuali dei valori. La simulazione può differire dall'esito di un’eventuale domanda ASN sia per errori di catalogazione e/o dati mancanti in IRIS, sia per la variabilità dei dati bibliometrici nel tempo. Si consideri che Anvur calcola i valori degli indicatori all'ultima data utile per la presentazione delle domande.
La presente simulazione è stata realizzata sulla base delle specifiche raccolte sul tavolo ER del Focus Group IRIS coordinato dall’Università di Modena e Reggio Emilia e delle regole riportate nel DM 589/2018 e allegata Tabella A. Cineca, l’Università di Modena e Reggio Emilia e il Focus Group IRIS non si assumono alcuna responsabilità in merito all’uso che il diretto interessato o terzi faranno della simulazione. Si specifica inoltre che la simulazione contiene calcoli effettuati con dati e algoritmi di pubblico dominio e deve quindi essere considerata come un mero ausilio al calcolo svolgibile manualmente o con strumenti equivalenti.