Anharmonic frequencies of [F, C, N, X] isomers (X = O, S) obtained from explicitly correlated coupled-cluster calculations

Fundamental vibrational transitions of fluorine fulminate (FCNO), fluorine isofulminate (FONC), fluorine cyanate (FOCN), fluorine isocyanate (FNCO) and their sulfur containing analogues have been determined from state-specific vibrational configuration interaction calculations (VCI) based on potential energy surfaces obtained from explicitly correlated coupled-cluster calculations, CCSD(T)-F12a. While the agreement with available experimental data was found to be excellent for the FNCO isomer, the data provided for all other isomers constitute theoretical predictions. (C) 2011 Elsevier B.V. All rights reserved.