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Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
Volume 106, Issue 12-13, 2008
Special Issue: A Special Issue in Honour of Professor Anthony J. Stone
Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surface
- DOI:
- 10.1080/00268970802317504
pages 1697-1702
Available online: 01 Dec 2010Abstract
Si2H4 and Si7H8 cluster models are constructed for studying the role of high-order electron correlation effects on the buckling of SiSi dimers on the Si(100) surface. CASPT3, multi-reference coupled-pair functional, and the diffusion Monte Carlo methods are used to examine whether correlation effects not recovered in CASPT2 calculations are important for the buckling of the dimers. The calculations show that such high-order correlation effects are indeed important for determining the relative stability of the buckled and unbuckled structures.
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- Available online: 01 Dec 2010
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- a Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, PA 15260, USA
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