{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T11:02:41Z","timestamp":1753873361763,"version":"3.41.2"},"reference-count":60,"publisher":"AIP Publishing","issue":"20","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2013,11,28]]},"abstract":"<jats:p>The molecular structure and infrared spectrum of the atmospheric pollutant 1,1,1-trifluoro-2-chloroethane (HCFC-133a; CF3CH2Cl) in the ground electronic state were characterized experimentally and theoretically. Excited state calculations (at the CASSCF, MR-CISD, and MR-CISD+Q levels) have also been performed in the range up to \u223c9.8 eV. The theoretical calculations show the existence of one (staggered) conformer, which has been identified spectroscopically for the monomeric compound isolated in cryogenic (\u223c10 K) argon and xenon matrices. The observed infrared spectra of the matrix-isolated HCFC-133a were interpreted with the aid of MP2\/aug-cc-pVTZ calculations and normal coordinate analysis, which allowed a detailed assignment of the observed spectra to be carried out, including identification of bands due to different isotopologues (35Cl and 37Cl containing molecules). The calculated energies of the several excited states along with the values of oscillator strengths and previous results obtained for CFCs and HCFCs suggest that the previously reported photolyses of the title compound at 147 and 123.6 nm [T. Ichimura, A. W. Kirk, and E. Tschuikow-Roux, J. Phys. Chem.\u200881, 1153 (1977)] are likely to be initiated in the n-4s and n-4p Rydberg states, respectively.<\/jats:p>","DOI":"10.1063\/1.4832376","type":"journal-article","created":{"date-parts":[[2013,11,23]],"date-time":"2013-11-23T00:15:45Z","timestamp":1385165745000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":11,"title":["Matrix isolation infrared spectroscopic and theoretical study of 1,1,1-trifluoro-2-chloroethane (HCFC-133a)"],"prefix":"10.1063","volume":"139","author":[{"given":"Gessenildo Pereira","family":"Rodrigues","sequence":"first","affiliation":[{"name":"Universidade Federal da Para\u00edba 1 Departamento de Qu\u00edmica, , 58059-900 Jo\u00e3o Pessoa-PB, Brazil"}]},{"suffix":"Jr.","given":"Juracy R\u00e9gis","family":"Lucena","sequence":"additional","affiliation":[{"name":"Universidade Estadual da Para\u00edba 2 Departamento de Qu\u00edmica, , 58429-500 Campina Grande-PB, Brazil"}]},{"given":"Elizete","family":"Ventura","sequence":"additional","affiliation":[{"name":"Universidade Federal da Para\u00edba 1 Departamento de Qu\u00edmica, , 58059-900 Jo\u00e3o Pessoa-PB, Brazil"}]},{"given":"Silmar","family":"Andrade do Monte","sequence":"additional","affiliation":[{"name":"Universidade Federal da Para\u00edba 1 Departamento de Qu\u00edmica, , 58059-900 Jo\u00e3o Pessoa-PB, Brazil"}]},{"given":"Igor","family":"Reva","sequence":"additional","affiliation":[{"name":"Universidade de Coimbra 3 Departamento de Qu\u00edmica, , 3004-535 Coimbra, Portugal"}]},{"given":"Rui","family":"Fausto","sequence":"additional","affiliation":[{"name":"Universidade de Coimbra 3 Departamento de Qu\u00edmica, , 3004-535 Coimbra, Portugal"}]}],"member":"317","published-online":{"date-parts":[[2013,11,22]]},"reference":[{"key":"2023070122474320900_c1","doi-asserted-by":"publisher","first-page":"327","DOI":"10.1021\/es950775l","volume":"31","year":"1997","journal-title":"Environ. 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