%0 Journal Article %A Cané, Elisabetta %A Fusina, Luciano %A Lamarra, Manuele %A Tarroni, Riccardo %A Burczyk, Klaus %D 2008 %T Ab Initio Anharmonic Force Field and Rotational Analyses of Infrared Bands of Perchloryl Fluoride %U https://acs.figshare.com/articles/journal_contribution/Ab_Initio_Anharmonic_Force_Field_and_Rotational_Analyses_of_Infrared_Bands_of_Perchloryl_Fluoride/2890072 %R 10.1021/jp806710q.s002 %2 https://acs.figshare.com/ndownloader/files/4588168 %K anharmonic force field %K ν3 %K Ab Initio Anharmonic Force Field %K Perchloryl FluoridePerchloryl fluoride %K ν2 %K F 37Cl %K CCSD %K F 35Cl F 37Cl F 35Cl %K ab initio methods %X Perchloryl fluoride, FClO3, has been studied both experimentally and theoretically, using high-resolution Fourier transform spectroscopy and high-level ab initio methods. The geometry, dipole moment, and anharmonic force field of the molecule have been calculated ab initio, using the coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] level of theory. The infrared spectra of monoisotopic species have been recorded. The ν1 + ν2 bands of F35Cl16O3, F37Cl16O3, F35Cl18O3, and F37Cl18O3, the ν2 + ν3 and ν2 + ν3 − ν3 bands of F35Cl16O3 and F37Cl16O3, and the 2ν3 − ν3 band of F37Cl16O3 have been analyzed. The spectroscopic parameters obtained from these and from previous analyses have been compared with the theoretical results. %I ACS Publications