Electric Dipole Moment Derivatives for Methane and Silane Computed by Density Functional Method

Delano I. Chong；D. Papousek

Chinese Journal of Physics

30卷6期（1992 / 12 / 01）

829 - 839

英文

The first derivatives of the electric dipole moments along the symmetry coordinates were computed for XH3D and XHD3 (X = C, Si) by means of the deMon density functional program [A. St-Amant and D. R. Salahub, Chem. Phys. Letters 169,387-392 (1990)] and transformed into those for XH4, XD4, and XH2D2 (X = C, Si) using relations between the symmetry coordinates for Td, C3v and C2v molecules. Dipole moment derivatives along the normal coordinates of vibration were calculated using the force field of CH4 and SiH4 and were compared with the available experimental values.