The structure of CX2YNO (X, Y=F, Cl) molecules in the ground and lowest excited singlet electronic states

Abstract

Ab initio quantum-chemical calculations of equilibrium geometric parameters, vibrational frequencies, and potentials of internal rotation for CCIF2NO and CCI2FNO molecules in the ground (So) and lowest excited singlet (Sj) electronic states were performed. The results of calculations were compared with experimental data. A new interpretation of experimental spectra of the CCIF2NO molecule was suggested.