{"publication_status":"published","month":"08","date_created":"2023-08-10T06:38:30Z","external_id":{"pmid":["25134581"]},"publisher":"AIP Publishing","publication":"The Journal of Chemical Physics","issue":"6","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","date_updated":"2023-08-22T09:01:31Z","type":"journal_article","doi":"10.1063/1.4890744","oa_version":"None","article_type":"original","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"status":"public","_id":"14019","extern":"1","year":"2014","abstract":[{"lang":"eng","text":"The cyclopropene radical cation (c-C3H₄⁺) is an important but poorly characterized three-membered-ring hydrocarbon. We report on a measurement of the high-resolution photoelectron and photoionization spectra of cyclopropene and several deuterated isotopomers, from which we have determined the rovibrational energy level structure of the X⁺ (2)B2 ground electronic state of c-C3H₄⁺ at low energies for the first time. The synthesis of the partially deuterated isotopomers always resulted in mixtures of several isotopomers, differing in their number of D atoms and in the location of these atoms, so that the photoelectron spectra of deuterated samples are superpositions of the spectra of several isotopomers. The rotationally resolved spectra indicate a C(2v)-symmetric R0 structure for the ground electronic state of c-C3H₄⁺. Two vibrational modes of c-C3H₄⁺ are found to have vibrational wave numbers below 300 cm(-1), which is surprising for such a small cyclic hydrocarbon. The analysis of the isotopic shifts of the vibrational levels enabled the assignment of the lowest-frequency mode (fundamental wave number of ≈110 cm(-1) in c-C3H₄⁺) to the CH2 torsional mode (ν₈⁺, A2 symmetry) and of the second-lowest-frequency mode (≈210 cm(-1) in c-C3H₄⁺) to a mode combining a CH out-of-plane with a CH2 rocking motion (ν₁₅⁺, B2 symmetry). The potential energy along the CH2 torsional coordinate is flat near the equilibrium structure and leads to a pronounced anharmonicity."}],"language":[{"iso":"eng"}],"day":"14","author":[{"last_name":"Vasilatou","first_name":"K.","full_name":"Vasilatou, K."},{"full_name":"Michaud, J. M.","last_name":"Michaud","first_name":"J. M."},{"first_name":"Denitsa Rangelova","last_name":"Baykusheva","full_name":"Baykusheva, Denitsa Rangelova","id":"71b4d059-2a03-11ee-914d-dfa3beed6530"},{"first_name":"G.","last_name":"Grassi","full_name":"Grassi, G."},{"first_name":"F.","last_name":"Merkt","full_name":"Merkt, F."}],"publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"article_processing_charge":"No","citation":{"ieee":"K. Vasilatou, J. M. Michaud, D. R. Baykusheva, G. Grassi, and F. Merkt, “The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra,” <i>The Journal of Chemical Physics</i>, vol. 141, no. 6. AIP Publishing, 2014.","chicago":"Vasilatou, K., J. M. Michaud, Denitsa Rangelova Baykusheva, G. Grassi, and F. Merkt. “The Cyclopropene Radical Cation: Rovibrational Level Structure at Low Energies from High-Resolution Photoelectron Spectra.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2014. <a href=\"https://doi.org/10.1063/1.4890744\">https://doi.org/10.1063/1.4890744</a>.","apa":"Vasilatou, K., Michaud, J. M., Baykusheva, D. R., Grassi, G., &#38; Merkt, F. (2014). The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/1.4890744\">https://doi.org/10.1063/1.4890744</a>","ama":"Vasilatou K, Michaud JM, Baykusheva DR, Grassi G, Merkt F. The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra. <i>The Journal of Chemical Physics</i>. 2014;141(6). doi:<a href=\"https://doi.org/10.1063/1.4890744\">10.1063/1.4890744</a>","short":"K. Vasilatou, J.M. Michaud, D.R. Baykusheva, G. Grassi, F. Merkt, The Journal of Chemical Physics 141 (2014).","mla":"Vasilatou, K., et al. “The Cyclopropene Radical Cation: Rovibrational Level Structure at Low Energies from High-Resolution Photoelectron Spectra.” <i>The Journal of Chemical Physics</i>, vol. 141, no. 6, 064317, AIP Publishing, 2014, doi:<a href=\"https://doi.org/10.1063/1.4890744\">10.1063/1.4890744</a>.","ista":"Vasilatou K, Michaud JM, Baykusheva DR, Grassi G, Merkt F. 2014. The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra. The Journal of Chemical Physics. 141(6), 064317."},"title":"The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra","intvolume":"       141","article_number":"064317","pmid":1,"quality_controlled":"1","date_published":"2014-08-14T00:00:00Z","volume":141,"scopus_import":"1"}