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

作者：Rodriguez Betancourtt V M; Quezada Navarro V M; Neff M; Rauhut G^*

来源：Chemical Physics, 2011, 387(1-3): 1-4.

DOI：10.1016/j.chemphys.2011.06.015

• Vibrational configuration interaction calculations
• Explicitly coupled-cluster calculations
• Anharmonic frequencies
• FNCO isomers

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.

• 出版日期2011-8-25