Electric dipole moment derivatives for germane computed by density functional method

Abstract

The first derivatives of the electric dipole moments along the symmetry coordinates have been computed for D₃GeH and DGeH₃ by means of the <i>deMon </i> density functional program [St-Amant A & Salahub D R, <i>Chern phys Lett, </i> 169 (1990) 387] and transformed into those for GeH₄, GeD₄, and H₂GeD₂using relations between the symmetry coordinates for <i>T_d, C</i>₃<i>_v </i> and <i>C</i>₂<i>_v </i> molecules. Dipole moment derivatives along the normal coordinates of vibration have been calculated using the force field for GeH₄ and compared with the available experimental data.