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The diagonal born-oppenheimer correction for He2+ and F+H2

✍ Scribed by Andrew G. Ioannou; Roger D. Amos; Nicholas C. Handy

Book ID: 103034155
Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 598 KB
Volume: 251
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00092-9

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✦ Synopsis

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 compared with experiment) by the same order of magnitude (0.04 cm-') as the value of the previous mean deviation. The correction increases the barrier height for the F + Hz reaction by 0.04 kcal mol-'.

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