✦ LIBER ✦

Theoretical 3D study of transition state resonances for the H + H2 reaction using two coupled diabatic potential energy surfaces

✍ Scribed by A.J.C. Varandas; H.G. Yu

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 358 KB
Volume: 259
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00754-3

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✦ Synopsis

A 3D time-dependent wavepacket propagation method has been used to study the transition state resonances on the two coupled diabatic states of the H 3 DMBE potential energy surface. We report 14 zero-bend resonances which are found to be in good agreement with the corresponding results calculated using only the lowest adiabatic sheet of the DMBE potential energy surface.

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