The structure of the Si9H12 cluster: A coupled cluster and multi-reference perturbation theory study.
Full geometry optimizations using both singles and doubles coupled cluster theory with perturbative triple excitations, CCSD(T), and second order multi-reference perturbation theory, MRMP2, have been employed to predict the structure of Si9H12, a cluster commonly used in calculations to represent the Si(100) surface. Both levels of theory predict the structure of this cluster to be symmetric (not buckled), and no evidence for a buckled (asymmetric) structure is found at either level of theory.
Olson
Ryan M
RM
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Gordon
Mark S
MS