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• W2000883544 abstract "The accuracy of n-mode representations of potential energy surfaces (PESs) is investigated, for a reaction involving six degrees of freedom. Probabilities computed with the time-dependent wave packet (TDWP) method for reaction of (v = 0,1; j = 0) H2 on Pt(1 1 1) employing a 5-mode (4-mode) PES show quantitative (semi-quantitative) agreement with results for the full PES. The ratio of the v = 1 and v = 0 reaction probabilities obtained with the 5-mode PES is in quantitative agreement with full PES results for most of the energy range considered. The results suggest that n-mode representations can be employed successfully to study reactions of polyatomic molecules with surfaces." @default.
• W2000883544 created "2016-06-24" @default.
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• W2000883544 date "2007-06-01" @default.
• W2000883544 modified "2023-10-17" @default.
• W2000883544 title "Using n-mode potentials for reactive scattering: Application to the 6D H2+Pt(111) problem" @default.
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• W2000883544 doi "https://doi.org/10.1016/j.cplett.2007.04.047" @default.
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