Variationally exact ro-vibrational levels of the floppy CH2+ molecule |
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Authors: | Jonathan Tennyson Brian T Sutcliffe |
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Institution: | SERC Daresbury Laboratory, Daresbury, Nr. Warrington WA4 4AD, United Kingdom;Department of Chemistry, University of York, Heslington, York YO1 5DD, United Kingdom |
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Abstract: | Ro-vibrational calculations are performed on the CH2+ radical using a method recently developed for atom-diatom systems. The vibrational fundamentals obtained are 2998.8, 718.3, and 3270.7 cm?1, in good agreement with recent results. Band origins for several higher vibrational levels are also obtained. Calculations with J = 1 show that the Coriolis interaction play a significant role and two alternative embeddings are discussed. Use of correlation parameters confirms that CH2+ belongs to no idealized class of molecules in keeping with its “floppy” nature. |
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