1MSME - Laboratoire de Modélisation et Simulation Multi Echelle (Université Paris-Est, 5 Bd Descartes, 77454 Marne-la-Vallée, Cedex 2
Université Paris-Est Créteil Val de Marne (UPEC) Faculté des Sciences et Technologie - Equipe de Biomécanique
61 avenue du général de Gaulle 94010 Créteil Cedex - France)
Abstract : We present coupled-cluster CCSD(T) all electron results for the equilibrium structure of isofulminic acid, HONC, together with results for the barrier to linearity and the energetics for the four most stable members of the CHNO isomer family, obtained for the ground electronic states by means of large correlation consistent basis sets. Minimum energy paths along the angular coordinates reported for these CHNO isomers are combined with the dominant kinetic energy contributions to predict key rovibrational spectroscopic features which are clearly reminiscent of quasilinear behavior in tetratomic molecules.
https://hal-upec-upem.archives-ouvertes.fr/hal-00750634 Contributor : Mirjana MladenovicConnect in order to contact the contributor Submitted on : Monday, November 12, 2012 - 3:04:30 PM Last modification on : Saturday, January 15, 2022 - 4:12:57 AM Long-term archiving on: : Wednesday, February 13, 2013 - 3:42:24 AM
M. Mladenovic, M. Elhiyani, Marius Lewerenz. Quasilinearity in tetratomic molecules: An ab initio study of the CHNO family. Journal of Chemical Physics, American Institute of Physics, 2009, 130 (15), pp.154109. ⟨10.1063/1.3111810⟩. ⟨hal-00750634⟩