✦ LIBER ✦

Large quantum effects in a model electronically nonadiabatic reaction: Ba + N2O → BaO + N2

✍ Scribed by Joel M. Bowman; Steven C. Leasure; Aron Kuppermann

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 392 KB
Volume: 43
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)85323-7

No coin nor oath required. For personal study only.

✦ Synopsis

Calculations of reaction probabiiities have previously been performed for a collinear model

of tile electronically nonadiabatic reaction Ba + N20 --c Ba0 (X "Z;), BaO (a 311) + N2, treating N2 as a mass point and using accurate quantum mechanical as well as quasi-classical trajectory surface-hopping techniques. In the present paper WC compare these two sets of results and conclude that large quantum effects exist and that the Landau-Zener surface-hopping model for the description of this system is inadequate.

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