Calculation of electro-optical parameters, a new approach. Part III. Applications to X2CZ molecules (X = H, F, Cl, Br and Z = O, S)

Abstract

Calculations of electro-optical parameters by the modified first order approximation (MFOA) method have been extended to X2CZ (X = H, F, Cl, Br; Z = O, S) molecules with a view to investigate the transferability of these parameters. The diagonal and cross elements of the bond moment derivative matrix have been evaluated. Unique values of µC−X are obtained for the A1 species. The bond moment derivatives are found to be transferable among A1 and B1 species. Transferability of the µC−Z in B1 and B2 species is obtained for thiocarbonyl halides. Bond moment derivatives with respect to angle deformations are not found to be very significant whereas other cross elements of the bond moment derivative matrix are found to be of high magnitude.