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Multiquantum Vibrational Excitation of NO Scattered from Au(111): Quantitative Comparison of Benchmark Data to Ab Initio Theories of Nonadiabatic Molecule–Surface Interactions
Author(s) -
Cooper Russell,
Bartels Christof,
Kandratsenka Alexander,
Rahinov Igor,
Shenvi Neil,
Golibrzuch Kai,
Li Zhisheng,
Auerbach Daniel J.,
Tully John C.,
Wodtke Alec M.
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201201168
Subject(s) - excitation , ab initio , molecule , surface (topology) , benchmark (surveying) , ab initio quantum chemistry methods , chemistry , potential energy surface , molecular physics , atomic physics , physics , computational chemistry , theoretical physics , quantum mechanics , mathematics , geometry , geodesy , geography
Surface phenomena : Measurements of absolute probabilities are reported for the vibrational excitation of NO( v =0→1,2) molecules scattered from a Au(111) surface. These measurements were quantitatively compared to calculations based on ab initio theoretical approaches to electronically nonadiabatic molecule–surface interactions. Good agreement was found between theory and experiment (see picture; T s =surface temperature, P =excitation probability, and E =incidence energy of translation).