The structure of the Si9H12 cluster: A coupled cluster and multi-reference perturbation theory study.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 124 8 شماره
صفحات -
تاریخ انتشار 2006