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• W1979171268 abstract "Singly auto-ionizing (SAI) states of three-electron atoms below the first core excitation threshold are defined as eigenfunctions of an operator $mathrm{QHQ}$. It is shown that a particular type of multiconfiguration calculation provides upper-energy-bound estimates of such states, subject to a certain definition of $Q$ (and the assumption that a certain set of equations has a solution). For SAI states with $Lensuremath{ne}0$, $Q$ is the proper Feshbach operator which projects out all wave-function components which overlap the exact ground state of the two-electron core. For SAI states with $L=0$, the bound is only established by adopting a modified, approximate $Q$ which projects out only those wave-function components which overlap the angle-independent part of the core ground state. It is proposed that doubly auto-ionizing (DAI) states be defined as eigenfunctions of ${Q}^{ensuremath{'}}H{Q}^{ensuremath{'}}$, where ${Q}^{ensuremath{'}}$ is the projection operator which eliminates all wave-function components which overlap the known $1s$ hydrogenic ground state of the one-electron system. The explicit form of ${P}^{ensuremath{'}}$ and ${Q}^{ensuremath{'}}$ is given, and a brief summary is given of various upper-energy-bound computational methods for DAI states; these closely parallel methods discussed previously for SAI states of two-electron atoms." @default.
• W1979171268 created "2016-06-24" @default.
• W1979171268 creator A5088931956 @default.
• W1979171268 date "1971-08-01" @default.
• W1979171268 modified "2023-10-16" @default.
• W1979171268 title "Variational-Bound Methods for Auto-Ionization States. II. Three-Electron Atoms" @default.
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• W1979171268 doi "https://doi.org/10.1103/physreva.4.489" @default.
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