Computational note on the quantum chemistry calculated force constants of the CF3SeX (X = H, D, Cl, Br) molecules.

L. E. FERNÁNDEZ; E. L. VARETTI

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

Año: 2006 vol. 761 p. 217 - 217

0166-1280

     The vibrational properties of the CF3SeX (X = H, D, Cl, Br) series of molecules were studied by means of density functional theory (DFT) techniques. The optimized geometrical parameters and conformations were obtained and the wavenumbers corresponding to the normal modes of vibration and the associated force constants were calculated. The original force fields in cartesian coordinates were transformed to local symmetry coordinates; subsequently, the force constants were scaled to reproduce as well as possible the experimental wavenumbers. A comparison is made between the internal force constants obtained for the Cl and Br compounds and those proposed by other authors.