%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