Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies

Experimentally observed NO dimerization on Cu and Ag surfaces is surprising because binding energy of NO dimer is very small in gas phase. MRMP2, MP2 to MP4, CCSD(T), and DFT studies of NO dimerization on Ag2 and Cu2 clusters disclosed that the CCSD(T) method could be applied to this reaction on Ag2...

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Veröffentlicht in:	Journal of computational chemistry 2019-01, Vol.40 (1), p.181-190
Hauptverfasser:	Takagi, Nozomi, Nakagaki, Masayuki, Ishimura, Kazuya, Fukuda, Ryoichi, Ehara, Masahiro, Sakaki, Shigeyoshi
Format:	Artikel
Sprache:	eng
Schlagworte:	Ag cluster Charge transfer Clusters Copper Cu cluster Density functional theory DFT Dimerization Dimers Endothermic reactions Exothermic reactions MRMP2 NO dimerization Silver Vapor phases
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