Skip to Main content Skip to Navigation
Journal articles

Quasilinearity in tetratomic molecules: An ab initio study of the CHNO family

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.
Document type :
Journal articles
Complete list of metadata
Contributor : Mirjana Mladenovic Connect 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


Publisher files allowed on an open archive




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⟩



Record views


Files downloads