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

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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Submitted on : Tuesday, November 1, 2022 - 9:53:18 PM
Last modification on : Tuesday, November 8, 2022 - 3:28:22 PM

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Claude Pouchan, Alain Dargelos, Panaghiotis Karamanis. Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (11), pp.64. ⟨10.1007/s00214-022-02923-4⟩. ⟨hal-03836193⟩

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