<i>Ab-initio</i> MO calculations of electric field gradients at ³⁵Cl and ²H nuclei in SiH₃ Cl, SiH₂Cl₂, SiCl₂ and SiHCl₃ molecules

Abstract

The electric field gradients and nuclear quadrupole coupling constants of ³⁵Cl and ²H nuclei in SiH₃ Cl, SiCl₂, SiH₂Cl₂ and SiHCl₃ molecules have been calculated using 6-31 G and [6<i>s6p</i>/<i>3s</i>/7<i>s</i>5<i>p</i>] basis sets employing <i>ab-initio</i> optimized geometry. The effect of augmentation by <i>s</i> and <i>p</i>, and <i>s, p</i>, and <i>d </i>bond centered functions and/or nuclear centered polarization functions to the basis sets have been studied. The study illustrates that basis sets with bond functions are generally adequate to obtain reasonable values of electric field

gradients and quadrupole couplings, which do not change much on further enlargement of basis sets. Most of the contribution (around 90%) to the total electric field gradient is due to the valence molecular orbitals.