화학공학소재연구정보센터
Chemical Physics Letters, Vol.440, No.4-6, 334-340, 2007
Using n-mode potentials for reactive scattering: Application to the 6D H-2+Pt(111) problem
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) H-2 on Pt(111) 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. (c) 2007 Elsevier B.V. All rights reserved.