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.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics