CCSD(T)-F12 calculations of the IR spectrum of cyanoacetylene HC3N beyond the harmonic approximation
Résumé
The high-resolution infrared spectrum of HC3N has been the subject of numerous experimental studies. However, none of these studies has been based on high-quality theoretical work. On thebasis of an anharmonic potential CCSD(T)-F 12 /aug-cc-pVTZ and the use of a pure variational method (VCI) the IR spectrum of HC3N was calculated between 200 and 4800 cm-1. These calculations make it possible, on the basis of the positioning of the bands and the calculation of their intensity, to revisit the entire IR spectrum and to assign a large part of it, overtones, combinations bands and hot bands to the experimental observations
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