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Small Molecule Elimination from Group IVB (Ti, Zr, Hf) Amido Complexes

Description: This article discusses small molecule elimination from group IVB (Ti, Zr, Hf) amido complexes. An ab initio quantum chemical analysis of HX (X = H, CH₃, Cl, NH₂, SiH₃) elimination by group IVB (Ti, Zr, Hf) amidos (H₂(X)M - NH₂ → H₂M = NH + HX), of interest in the context of CVD precursor design, is reported.
Date: May 1993
Creator: Cundari, Thomas R., 1964- & Gordon, Mark S.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations

Description: We report a spin-unrestricted density functional theory (DFT) solution at the symmetric dimer structure for cluster models of Si(100). With this solution, it is shown that the symmetric structure is a minimum on the DFT potential energy surface, although higher in energy than the buckled structure. In restricted DFT calculations the symmetric structure is a saddle point connecting the two buckled minima. To further assess the effects of electron correlation on the relative energies of symmetric… more
Date: August 29, 2003
Creator: Jung, Yousung; Shao, Yihan; Gordon, Mark S.; Doren, Douglas J. & Head-Gordon, Martin
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
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