Very accurate finite-nuclear-mass variational nonrelativistic calculations are performed for the lowest five 1D states (1s22p2, 1s22s13d1, 1s22s14d1, 1s22s15d1, and 1s22s16d1) of the beryllium atom (9Be). The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. The exponential parameters of the Gaussians are optimized using the variational method with the aid of the analytical energy gradient determined with respect to those parameters. The calculations exemplify the level of accuracy that is now possible with Gaussians in describing bound states of a four-electron system where some of the electrons are excited into higher angular states.
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|Publication status||Published - Oct 12 2011|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics