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-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.
Department of Chemistry, University of Helsinki, P.O. Box 55, A. I. Virtasen Aukio 1, 00014 Helsinki, Finland.
Patryk
P
Zaleski-Ejgierd
Michael
M
Patzschke
Pekka
P
Pyykkö