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- W4315644384 abstract "The triplet contribution is computed to the 1 and 2 S0e1 states of the He atom, to the 1S0e1 state of the Li+ and Be2+ ions, and to the X1Σg+ ground state of the H2 molecule by extensive use of double-group symmetry (equivalent to LS coupling for the atomic systems) during the course of the variational solution of the no-pair Dirac-Coulomb-Breit (DCB) wave equation. The no-pair DCB energies are converged within sub-parts-per-billion relative precision, using an explicitly correlated Gaussian basis optimized to the non-relativistic energies. The α fine-structure constant dependence of the triplet sector contribution to the variational energy is α4Eh at leading order, in agreement with the formal perturbation theory result available from the literature." @default.
- W4315644384 created "2023-01-12" @default.
- W4315644384 creator A5027748529 @default.
- W4315644384 creator A5035965119 @default.
- W4315644384 date "2023-02-07" @default.
- W4315644384 modified "2023-09-25" @default.
- W4315644384 title "Relativistic two-electron atomic and molecular energies using <i>LS</i> coupling and double groups: Role of the triplet contributions to singlet states" @default.
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- W4315644384 doi "https://doi.org/10.1063/5.0136360" @default.
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