A rotational investigation of the three isomeric forms of cyanoethynylbenzene (HCC-C<sub>6</sub>H<sub>4</sub>-CN): benchmarking experiments and calculations using the “Lego brick” approach
J.-T. Spaniol, Kin Long Kelvin Lee, Olivier Pirali, Cristina Puzzarini, Marie‐Aline Martin‐Drumel
Abstract
, 9904-9916]. From these assignments, accurate spectroscopic (rotational and centrifugal distortion) constants have been derived: for all species and all observed vibrational states, predicted rotational constants show relative accuracy better than 0.1%, and often of the order of 0.01%, compared to the experimental values. The present work hence further validates the use of the "Lego brick" approach for predicting spectroscopic constants with high precision.
Topics & Concepts
BenchmarkingBrickComputational chemistryChemistryNanotechnologyMaterials scienceComposite materialMarketingBusinessMolecular Spectroscopy and StructureAdvanced Chemical Physics StudiesAstrophysics and Star Formation Studies