Journal
CHEMICAL PHYSICS
Volume 387, Issue 1-3, Pages 1-4Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2011.06.015
Keywords
Vibrational configuration interaction calculations; Explicitly coupled-cluster calculations; Anharmonic frequencies; FNCO isomers
Funding
- University of Stuttgart
- SRC SimTech Cluster of Excellence [EXC 310/1]
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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.
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