Abstract
Non-Born-Oppenheimer calculations of the electrical static polarizability of lithium hydride molecule were presented. Molecular properties were calculated by expanding the non-BO wave functions in a basis of floating spherical explicitly correlated Gaussians. Energy obtained at different electric field strength was numerically differentiated to calculate the polarizability. Integrals and energy gradients needed to perform the calculations were derived and the result obtained for polarizability was 29.57 au.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 5557-5564 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 116 |
| Issue number | 13 |
| DOIs | |
| State | Published - Apr 1 2002 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry