Structure and bonding of the MCN molecules, M=Cu,Ag,Au,Rg

High-precision calculations are reported for the title series with M=Cu, Ag, Au, using CCSD(T) with the latest pseudopotentials and basis sets up to cc-pVQZ. The bond lengths for M=Cu, Ag, Au agree with experiment within better than 1 pm. The role of deep-core excitations is studied. The second-orde...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 128; no. 22; p. 224303
Main Authors Zaleski-Ejgierd, Patryk, Patzschke, Michael, Pyykkö, Pekka
Format Journal Article
LanguageEnglish
Published United States 14.06.2008
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Summary:High-precision calculations are reported for the title series with M=Cu, Ag, Au, using CCSD(T) with the latest pseudopotentials and basis sets up to cc-pVQZ. The bond lengths for M=Cu, Ag, Au agree with experiment within better than 1 pm. The role of deep-core excitations is studied. The second-order spin-orbit effects are evaluated at the density functional theory level, including M=Rg. A qualitative bonding analysis suggests multiple M-C bonding. The calculated vibrational frequencies are expected to be more accurate than the available experimental estimates. The M-C bond lengths obey Cu<Rg<Au<Ag.
ISSN:1089-7690
DOI:10.1063/1.2937148