A 1/Z-expansion analysis of singlet-triplet differences in the lowest1,3Πstates of H2, HeH+, and LiH++
- 21 August 1974
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 7 (12) , 1574-1581
- https://doi.org/10.1088/0022-3700/7/12/017
Abstract
Energy differences, and differences in kinetic energies, nuclear attraction energies and interelectronic repulsion energies are given for the lowest 1,3 Pi states of H2, HeH+, and LiH++, and an analysis of the results in terms of 1/Z-expansions is presented. If Z is used to denote the charge of the nucleus of higher atomic number, then it is found that at low Z the difference in interelectronic repulsion is dominated by higher-order terms, and that the often-quoted statement that the singlet-triplet energy difference is twice an exchange integral is true only for high values of the nuclear charge Z.Keywords
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