Model potential calculations on open-shell molecules
- 1 November 1973
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 6 (11), 2368-2376
- https://doi.org/10.1088/0022-3700/6/11/032
Abstract
It is shown that the model potential techniques used for systems with closed-shell cores can be extended to open-shell cores without difficulty. The method is applied to calculate potential energy curves for the molecules HeH+ and He2+. The results are in good agreement with ab initio calculations. Some interesting long-range curve crossings in HeH+ are discussed.Keywords
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