Anharmonic frequencies of [F, C, N, X] isomers (X = O, S) obtained from explicitly correlated coupled-cluster calculations
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Chem. Phys. 387 (1-3): 1–4 (August 2011)

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. © 2011 Elsevier B.V. All rights reserved.
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