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Spin-orbit and diagonal born-oppenheimer corrections for the reaction F + H2 → HF + H

✍ Scribed by Nicholas C. Handy; Timothy J. Lee; William H. Miller


Book ID
103029410
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
699 KB
Volume
125
Category
Article
ISSN
0009-2614

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The diagonal born-oppenheimer correction
✍ Andrew G. Ioannou; Roger D. Amos; Nicholas C. Handy 📂 Article 📅 1996 🏛 Elsevier Science 🌐 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