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- W2007255827 abstract "An accurate variational upper bound to the nonrelativistic clamped nucleus energy of the beryllium atom in the 21P state is computed from a 1200-term exponentially correlated Gaussian wavefunction with a Cartesian prefactor. New integrals necessary to evaluate matrix elements are presented. Test calculations were performed on 21P helium and 22P lithium atoms yielding energies which are, respectively, 1 nanohartree and 0.35 microhartree in error. The upper bound to the energy of 21P beryllium amounts to −14.473442016 hartree and the energy extrapolated to the basis set limit is −14.473458(5) hartree. The effect of the finite nuclear mass on the total and excitation energies is also assessed. The predicted excitation energy is 0.193947(7) hartree (42566(2)cm−1) in perfect agreement with the experiment." @default.
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- W2007255827 date "2001-07-01" @default.
- W2007255827 modified "2023-09-25" @default.
- W2007255827 title "21P state of Be from exponentially correlated Gaussian functions" @default.
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- W2007255827 doi "https://doi.org/10.1016/s0009-2614(01)00563-2" @default.
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