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• W2041650488 abstract "Six-dimensional quantum dynamics calculations are now possible for fully activated dissociative chemisorption of ${mathrm{H}}_{2}$. We present results for the reaction of ( $vphantom{rule{0ex}{0ex}}=phantom{rule{0ex}{0ex}}0$, $jphantom{rule{0ex}{0ex}}=phantom{rule{0ex}{0ex}}0$) ${mathrm{H}}_{2}$ on Cu(100). The potential energy surface was taken from density functional theory (DFT), using the generalized gradient approximation. Comparison to experiment suggests that, on average, the DFT method overestimates the barriers to dissociation by 0.18 eV for ${H}_{2}+mathrm{Cu}(100)$." @default.
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• W2041650488 title "Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of (<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi mathvariant=italic>v</mml:mi><mml:mspace /><mml:mo>=</mml:mo><mml:mspace /><mml:mn>0</mml:mn><mml:mn /></mml:math>,<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi mathvariant=italic>j</mml:mi><mml:mspace /><mml:mo>=</mml:mo><mml:mspace /><mml:mn>0</mml:mn><mml:mn /></mml:math>)<mml:math xmlns:mml=http://www.w3…" @default.
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• W2041650488 doi "https://doi.org/10.1103/physrevlett.78.3583" @default.
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