$Reactive and diffractive scattering of H2 from Pt(111) studied using a six-dimensional wave packet method$

Reactive and diffractive scattering of H2 from Pt(111) studied using a six-dimensional wave packet method

We present results of calculations on dissociative and rotationally (in)elastic diffractive scattering of H2 from Pt(111), treating all six molecular degrees of freedom quantum mechanically. The six-dimensional (6D) potential energy surface was taken from density functional theory calculations using...

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Veröffentlicht in:	The Journal of chemical physics 2002-09, Vol.117 (12), p.5885-5898
Hauptverfasser:	Pijper, E., Kroes, G. J., Olsen, R. A., Baerends, E. J.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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