Abstract
Ab initio potential energy curves for He2+ are computed using full CI wavefunctions in conjunction with large Gaussian and Slater basis sets. The computed curves yield rotational-vibrational transitions with errors of less than 1 cm-1. They also yield quasibound levels with energies and lifetimes in reasonable agreement with translational spectroscopy measurements. The best De is estimated to be 2.470 eV. Green's function Monte Carlo calculations yield a very similar value, 2.466 ± 0.005.
Original language | English (US) |
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Pages (from-to) | 183-188 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 160 |
Issue number | 2 |
DOIs | |
State | Published - Aug 4 1989 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry