We present calculations of the deuterium electric field gradients in the HD and LiD molecules obtained with a variation-perturbation method using Gaussian atomic orbitals. The differences between our theoretical values and the corresponding experimental or best calculated values are 2%. We conclude that high accuracy can be obtained with the variation-perturbation method using either Gaussian or Slater orbitals.
|Original language||English (US)|
|Number of pages||5|
|Journal||Theoretica Chimica Acta|
|State||Published - Jul 1 1989|
All Science Journal Classification (ASJC) codes