D. Papousek et al., DENSITY-FUNCTIONAL COMPUTATIONS OF THE DIPOLE-MOMENT DERIVATIVES FOR HALOGENATED SILANES, Journal of molecular structure. Theochem, 363(1), 1996, pp. 115-124
Electric dipole moments for the equilibrium molecular structures and t
heir derivatives along the symmetry coordinates of vibration were comp
uted for SiH2F2, SiD2F2, SiH2Cl2, SiD2Cl2, SiH3F, SiD3F, SiH3Cl, SiD3C
l, SiHF3, SiDF3, SiHCl3, SiDCl3, SIFCl3, SiF3Cl, SiF4 and SiCl4 by mea
ns of the deMon density functional program (A. St-Amant and D. R. Sala
hub, Chem. Phys. Lett., 169 (1990) 387). Satisfactory agreement was fo
und between the experimental and computed dipole moments for the equil
ibrium molecular structures. Perfect agreement was found between the r
otational corrections to the dipole moment derivatives calculated by d
eMon and those obtained independently from the orthogonality relations
hips between the symmetry coordinates and the rotational coordinates.
Derivatives of the dipole moments were transformed into the representa
tion of the normal coordinates of vibration and the results were compa
red with the experimental data which are available on the infrared int
ensities of fundamental bands.