Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surface

Lampart, WM and Schofield, DP and Christie, RA and Jordan, KD (2008) Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surface. Molecular Physics, 106 (12-13). 1697 - 1702. ISSN 0026-8976

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Abstract

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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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Lampart, WM Schofield, DP Christie, RA Jordan, KD jordan@pitt.edu JORDAN
Date:	1 June 2008
Date Type:	Publication
Journal or Publication Title:	Molecular Physics
Volume:	106
Number:	12-13
Page Range:	1697 - 1702
DOI or Unique Handle:	10.1080/00268970802317504
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	0026-8976
Date Deposited:	03 May 2013 14:49
Last Modified:	12 Jun 2021 22:55
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/18412

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