Ab initio anharmonic force field and rotational analyses of infrared bands of perchloryl fluoride.
Perchloryl fluoride, FClO(3), 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 nu(1) + nu(2) bands of F(35)Cl(16)O(3), F(37)Cl(16)O(3), F(35)Cl(18)O(3), and F(37)Cl(18)O(3), the nu(2) + nu(3) and nu(2) + nu(3) - nu(3) bands of F(35)Cl(16)O(3) and F(37)Cl(16)O(3), and the 2nu(3) - nu(3) band of F(37)Cl(16)O(3) have been analyzed. The spectroscopic parameters obtained from these and from previous analyses have been compared with the theoretical results.
Cané
Elisabetta
E
Dipartimento di Chimica Fisica e Inorganica, Facoltà di Chimica Industriale, Università di Bologna, Viale Risorgimento 4, 40136 Bologna, Italy.
Fusina
Luciano
L
Lamarra
Manuele
M
Tarroni
Riccardo
R
Burczyk
Klaus
K