Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface - Université de Pau et des Pays de l'Adour Access content directly
Journal Articles Theoretical Chemistry Accounts: Theory, Computation, and Modeling Year : 2022

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.
Fichier principal
Vignette du fichier
s00214-022-02923-4.pdf (659.55 Ko) Télécharger le fichier
Origin Publisher files allowed on an open archive

Dates and versions

hal-03864043 , version 1 (21-11-2022)

Identifiers

Cite

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-03864043⟩
61 View
42 Download

Altmetric

Share

Gmail Mastodon Facebook X LinkedIn More