Abstract
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) |
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Pages (from-to) | 285-289 |
Number of pages | 5 |
Journal | Theoretica Chimica Acta |
Volume | 76 |
Issue number | 4 |
DOIs | |
State | Published - Jul 1989 |
All Science Journal Classification (ASJC) codes
- Chiropractics