Combined microwave-optical barrier determination for molecules with a heavy symmetric internal top: CF3NO and CF3CHO |
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| Institution: | 1. Institut für Physikalische Chemie und Elektrochemie, Wilhelm-Gottfried-Leibniz-Universität Hannover, Callinstraße 3A, 30167 Hannover, Germany;2. Department of Atomic and Molecular Physics, Manipal Academy of Higher Education, Manipal 576104, India;3. Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid, Spain;1. Kanazawa University, Kakuma, Kanazawa 1192, Japan;2. Sensor Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8441, USA;1. X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia;2. Department of Engineering Chemistry, Alva’s Institute of Engineering & Technology, Mijar, Modbidri, 574225, Karnataka, India;3. Department of Physics, Dumlupinar University, Kütahya 43100, Turkey;4. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia;5. Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius;6. Institute of Physics and Biophysics, Faculty of Science, University of South Bohemia, Branišovská 31, České Budějovice 370 05, Czech Republic;7. Department of Sugar Technology and Chemistry, Sir M. Visvesvaraya PG Center, University of Mysore, Tubinakere, Mandya 571402, India;1. Joint Institute for High Temperatures of the Russian Academy of Sciences, Izhorskaya st. 13, Bd.2, 125412 Moscow, Russia;2. Lomonosov Moscow State University, Leninskie gory, 119991 Moscow, Russia |
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| Abstract: | The torsional data for CF3NO have been rein vest igated. A model with a single degree of freedom and three adjustable parameters is sufficient to fit data to v = 8 in the electronic ground state. For CF3NO we obtain Fo = 1.9822(42) cm−1, V3 = 238.4(1.6) cm−1 and V6 = −5.8(1.6) cm−1 or Fo = 1.9894(66) cm−1,F3= −0.194(55) cm−1 and V3 = 239.3(1.9) cm−1. A similar treatment for CF3CHO gives Fo = 1.97(14) cm−1, V3 = 305(25) cm−1 and V6 = −8.7(1.2) cm−1. A need for a re-examination of the torsional fundamental is indicated for CF3CHO. These studies support the general conclusion that for a heavy internal top the internal rotation constant, Fo, required to fit a range of torsional splittings is different from that calculated from structural considerations alone. The difference indicates a large change in F with torsional averaging. |
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