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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 IC 3 N 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 IC 3 N 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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Contributor : Panaghiotis Karamanis Connect in order to contact the contributor
Submitted on : Monday, November 21, 2022 - 4:08:25 PM
Last modification on : Tuesday, November 22, 2022 - 4:00:38 AM


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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, ⟨10.1007/s00214-022-02923-4⟩. ⟨hal-03864043⟩



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