Abstract
Accurate variational Born-Oppenheimer calculations of the two lowest excited triplet states of the helium dimer at their respective equilibrium geometries are reported. The wave functions of the states are expanded in terms of explicitly correlated Gaussian functions with shifted centers. The obtained energies are the best variational estimates ever calculated for these states. One-electron densities are also presented and discussed. The results are compared with the experimental values and previous calculations.
Original language | English (US) |
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Pages (from-to) | 2291-2298 |
Number of pages | 8 |
Journal | International Journal of Quantum Chemistry |
Volume | 108 |
Issue number | 12 SPEC. ISS. |
DOIs | |
State | Published - Oct 2008 |
Keywords
- Born - Oppenheimer
- Correlated Gaussians
- Excited states
- Helium dimmer
- Nonrelativistic
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry