Title
The Structure of the Si9H12 Cluster: A Coupled Cluster and Multi-Reference Perturbation Theory Study
Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
2006
Journal or Book Title
Journal of Chemical Physics
Volume
124
First Page
1
Last Page
2
DOI
10.1063/1.2176611
Abstract
Full geometry optimizations using both singles and doubles coupled clustertheory 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.
Rights
Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Institute of Physics
Copyright Date
2006
Language
en
File Format
application/pdf
Recommended Citation
Olson, Ryan M. and Gordon, Mark S., "The Structure of the Si9H12 Cluster: A Coupled Cluster and Multi-Reference Perturbation Theory Study" (2006). Chemistry Publications. 458.
https://lib.dr.iastate.edu/chem_pubs/458
Comments
The following article appeared in Journal of Chemical Physics 124 (2006): 081105, and may be found at doi:10.1063/1.2176611.