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- W1991485732 abstract "Recurrence formulas are derived for the iterative LCAO solution of the one‐electron two‐center Schrödinger equation in the Fock representation. The results are applied to the second and third iterated LCAO solutions of the H+2 system at various internuclear distances R. For 0≤R≤20 (a.u.), the maximum errors in the electronic energy are reduced to 2.7% (second iterated) and 1.6% (third iterated), which should be compared with the previous errors of 28.2% (zeroth iterated) and 4.7% (first iterated)." @default.
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- W1991485732 date "1986-05-15" @default.
- W1991485732 modified "2023-09-23" @default.
- W1991485732 title "One‐electron diatomics in momentum space. II. Second and third iterated LCAO solutions" @default.
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- W1991485732 doi "https://doi.org/10.1063/1.449925" @default.
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