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Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface

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Abstract

The high-resolution infrared spectrum of IC3N has been the subject of numerous experimental studies. Relying on a hybrid anharmonic potential CCSD(T) -F12b/ MP2-F12 with cc-pVTZ-F12b basis sets and the application of a pure variational method (VCI), the IR spectrum of IC3N was calculated between 100 and 4600 cm−1. These calculations allowed us to revisit the entire IR spectrum and assign a large part of its overtones, combinations bands with respect to experimental measurements. As it is shown in this work, the observed bands located at 1031 and 955 cm−1 could be explained in terms of Fermi resonance.

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Authors and Affiliations

  1. E2S UPPA, CNRS UMR5254, IPREM, Université de Pau et des Pays de l’Adour, 64053, Pau, France

    Claude Pouchan, Alain Dargelos & Panaghiotis Karamanis

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  1. Claude Pouchan
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  2. Alain Dargelos
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  3. Panaghiotis Karamanis
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Correspondence to Claude Pouchan.

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Pouchan, C., Dargelos, A. & Karamanis, P. Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface. Theor Chem Acc 141, 64 (2022). https://doi.org/10.1007/s00214-022-02923-4

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