The diagonal born-oppenheimer correction
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Andrew G. Ioannou; Roger D. Amos; Nicholas C. Handy
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Article
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1996
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Elsevier Science
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English
⚖ 598 KB
An unrestricted Hartree-Fock evaluation of the diagonal Born-Oppenheimer correction is reported. The correction is calculated for He: and F + HZ -+ FH + H. For He: it is found that on addition of the correction the mean deviation of the best theoretical transition energies is increased (when compare