We present fully nonadiabatic as well as Born-Oppenheimer calculations of the dipole moments and static polarizabilites of LiH and LiD. The nonadiabatic calculations are done in a basis of explicitly correlated gaussian functions. The electronic Born-Oppenheimer values are corrected for vibrational contributions using the numerical Numerov-Cooley method including all orders of anharmonicity. A comparison between the two methods does not suggest any substantial disagreement in absolute values or the isotopic differences of the calculated properties.
- Correlated gaussian
- Dipole moment
- Electrical properties
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics