Integral reactive quantum-mechanIcal cross secfions and product vibrational dlstriiuhons are presented for the r + Hz system. The calculations were made within the mfmite order sudden approximahon (IOSA) formahsm and the results are compared wllh expenmental data and results obtamcd with other treat
Integral and state-to-state cross sections for the reaction D + H2(νf) → HD(νf) + H: A quantum mechanical study within the infinite order sudden approximation
✍ Scribed by N. Abusalbi; D.J. Kouri; Y. Shima; M. Baer
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 455 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
&I lbis paper are presented quantum mechanical I-initial and I-average cross sections and rate constants for the reactions: D + Hz(Ui = 0. 1) -HD(ur = 0. 1) + H. The calculations were done employing the iufiuile order sudden approximation It was found that the I-average total cross sections overlap very nicely with the available cJas.sical cross sections As for rate constants a reasonably good tit was found with avaiktble experimenral raultr * Support under Nationaf Science Foundation grant CHEX2-15317 isgratefully acknowledged * Acknowledgement IS made to the donos of the Petroleum Research Fund_ administered by the American Chemicai Society, for partial support of this research * Visiting Professor,
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The state-to-state cross sections for D t Hz(u= 1, j= 1 )+HD(u'= I, j' =O-13) +H are calculated at the (very high) total energy 1.8 eV both by quasiclassical trajectories and by a well-converged quantum dynamical variational calculation on the most accurate available potential energy surface. Result