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The method is validated against previously semiclassical analyzed cases, demonstrating remarkable consistency. We successfully applied this approach to the N2 molecule, which exhibits a strong spin\u2013orbit interaction between the bound C \u20335\u03a0u and the repulsive 1 7\u03a3u+ electronic states, around 36 cm\u20131. This interaction constitutes an major pathway for N\u00ad(2D) production, important in both excitation and quenching in plasma afterglows. As a result, the maximum absolute shift of 0.15 cm\u20131 was found for the C \u20335\u03a0u (v = 7) and maximum broadening of 0.45 cm\u20131 was calculated for v = 8, demonstrating significant perturbation of the C \u20335\u03a0u by the 1 7\u03a3u+ state. The results obtained were compared with direct calculations of the predissociation rates of the C \u20335\u03a0u bound state, showing very good agreement.<\/jats:p>","DOI":"10.1021\/acsomega.5c03821","type":"journal-article","created":{"date-parts":[[2025,7,9]],"date-time":"2025-07-09T14:03:15Z","timestamp":1752069795000},"page":"30979-30984","source":"Crossref","is-referenced-by-count":1,"title":["Energy Shifts in Predissociating Levels of Diatomic\nMolecules: The Case of N2 (C \u20335\u03a0\n                    <i>u<\/i>\n                    ) and N2 (1 7\u03a3\n                    <i>u<\/i>\n                    +) Interacting States"],"prefix":"10.1021","volume":"10","author":[{"given":"Laiz R.","family":"Ventura","sequence":"first","affiliation":[{"name":"Instituto Tecnolo\u0301gico de Aerona\u0301utica , , ,","place":["Sa\u0303o Jose\u0301 dos Campos, Brazil, 12228-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1958-5614","authenticated-orcid":true,"given":"Ramon S.","family":"da Silva","sequence":"additional","affiliation":[{"name":"Universidade Federal Fluminense , , Campus do Aterrado , , ,","place":["Volta Redonda, Rio de Janeiro, Brazil, 27213-45"]},{"name":"Universidade Federal de Juiz de Fora , , , ,","place":["Juiz de Fora, State of Minas Gerais, Brazil, 36036-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sergio R.","family":"Souza","sequence":"additional","affiliation":[{"name":"Universidade Federal Fluminense , , Campus do Aterrado , , ,","place":["Volta Redonda, Rio de Janeiro, Brazil, 27213-45"]},{"name":"Universidade Federal do Rio de Janeiro , , , ,","place":["Rio de Janeiro, Rio de Janeiro, Brazil, 21941-909"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9250-4681","authenticated-orcid":true,"given":"Jayr","family":"Amorim","sequence":"additional","affiliation":[{"name":"Instituto Tecnolo\u0301gico de Aerona\u0301utica , , ,","place":["Sa\u0303o Jose\u0301 dos Campos, Brazil, 12228-900"]},{"name":"Universidade Federal Fluminense , , Campus do Aterrado , , ,","place":["Volta Redonda, Rio de Janeiro, Brazil, 27213-45"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5687-2911","authenticated-orcid":true,"given":"Carlos E.","family":"Fellows","sequence":"additional","affiliation":[{"name":"Universidade Federal Fluminense , , Campus do Aterrado , , ,","place":["Volta Redonda, Rio de Janeiro, Brazil, 27213-45"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,7,9]]},"reference":[{"key":"2026081813073997800_cit1","volume-title":"The spectra and dynamics\nof diatomic molecules: revised and enlarged ed.","author":"Lefebvre-Brion","year":"2004"},{"key":"2026081813073997800_cit2","volume-title":"Perturbations\nin the spectra of diatomic molecules","author":"Lefebvre-Brion","year":"2012"},{"key":"2026081813073997800_cit3","doi-asserted-by":"publisher","first-page":"6594","DOI":"10.1063\/1.476074","article-title":"Predissociation of the B 3\u03a3u-state\nof S2","volume":"108","author":"Wheeler","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2026081813073997800_cit4","doi-asserted-by":"publisher","first-page":"4558","DOI":"10.1103\/PhysRevLett.79.4558","article-title":"Measurement of the Lifetime of Predissociative Diatomic\nMolecules","volume":"79","author":"Buijsse","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"2026081813073997800_cit5","doi-asserted-by":"publisher","first-page":"7080","DOI":"10.1063\/1.481335","article-title":"Predissociation of the F(4)\u00ad1\u03a3g+\nstate of Li2","volume":"112","author":"Antonova","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2026081813073997800_cit6","doi-asserted-by":"publisher","first-page":"3401","DOI":"10.1093\/mnras\/stae2803","article-title":"ExoMol line lists\u2013LXI. A trihybrid line list\nfor rovibronic transitions of the hydroxyl radical (OH)","volume":"536","author":"Mitev","year":"2025","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"2026081813073997800_cit7","volume-title":"Molecular Spectra and\nmolecular structure-Vol I","author":"Herzberg","year":"2013"},{"key":"2026081813073997800_cit8","doi-asserted-by":"publisher","first-page":"1866","DOI":"10.1103\/PhysRev.124.1866","article-title":"Effects of\nconfiguration interaction on intensities and phase shifts","volume":"124","author":"Fano","year":"1961","journal-title":"Phys. Rev."},{"key":"2026081813073997800_cit9","doi-asserted-by":"publisher","first-page":"395","DOI":"10.1098\/rsta.1966.0055","article-title":"The B\u00ad(3\u03a3u-)\n- X\u00ad(3\u03a3g-)\nband system of the Se2 molecule","volume":"260","author":"Barrow","year":"1966","journal-title":"Philos. Trans. R. 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Lett."},{"key":"2026081813073997800_cit13","doi-asserted-by":"publisher","first-page":"270","DOI":"10.1016\/0022-2852(75)90241-6","article-title":"Predissociation of\nthe Schumann-Runge bands of O2","volume":"56","author":"Julienne","year":"1975","journal-title":"J.\nMol. Spectrosc."},{"key":"2026081813073997800_cit14","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/0301-0104(77)89042-3","article-title":"Close-coupling methods\napplied to the calculation of\nbound-free bidimensional nonseparable Franck-Condon factors","volume":"23","author":"Atabek","year":"1977","journal-title":"Chem. Phys."},{"key":"2026081813073997800_cit15","doi-asserted-by":"publisher","first-page":"1838","DOI":"10.1139\/p75-235","article-title":"Level shifts\nin predissociating systems","volume":"53","author":"Child","year":"1975","journal-title":"Can. J. 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Phys."},{"key":"2026081813073997800_cit27","doi-asserted-by":"publisher","first-page":"055009","DOI":"10.1088\/1361-6595\/aabebd","article-title":"Untangling\nthe Herman-infrared\nspectra of nitrogen atmospheric-pressure dielectric-barrier discharge","volume":"27","author":"C\u030cerma\u0301k","year":"2018","journal-title":"Plasma Sources Sci. Technol."},{"key":"2026081813073997800_cit28","doi-asserted-by":"publisher","first-page":"144110","DOI":"10.1063\/5.0198241","article-title":"Predissociation\ndynamics of the hydroxyl\nradical (OH) based on a five-state spectroscopic model","volume":"160","author":"Mitev","year":"2024","journal-title":"J. Chem. Phys."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.5c03821","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/10\/28\/30979\/40844981\/ao5c03821.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/10\/28\/30979\/40844981\/ao5c03821.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T17:25:09Z","timestamp":1787073909000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/10\/28\/30979\/3655099\/Energy-Shifts-in-Predissociating-Levels-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,9]]},"references-count":29,"journal-issue":{"issue":"28","published-online":{"date-parts":[[2025,7,9]]},"published-print":{"date-parts":[[2025,7,22]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.5c03821","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,7,9]]}}}