Abstract
Photo-induced desorption of CO and NO from Pt(111) is investigated by means of ab initio electronic structure calculations with the configuration interaction method for small clusters. An electronic excitation to an unoccupied level with some 5a contributions is shown to lead to a repulsive potential energy surface, suggesting that an MGR-like mechanism is operative.
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Aizawa, H., Tsuneyuki, S. (1996). Ab Initio Study on Photo-Induced Desorption of CO and NO from Pt(111). In: Okiji, A., Kasai, H., Makoshi, K. (eds) Elementary Processes in Excitations and Reactions on Solid Surfaces. Springer Series in Solid-State Sciences, vol 121. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61185-8_4
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DOI: https://doi.org/10.1007/978-3-642-61185-8_4
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