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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.
Partner: UNT College of Arts and Sciences

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 versus buckled dimers on Si(100), multireference second order perturbation theory (MRMP2) calculations are performed on these DFT optimized minima. The symmetric structure is predicted to be lower in energy than the buckled structure via MRMP2, while the reverse order is found by DFT. The implications for recent experimental interpretations are discussed.
Date: August 29, 2003
Creator: Jung, Yousung; Shao, Yihan; Gordon, Mark S.; Doren, Douglas J. & Head-Gordon, Martin
Partner: UNT Libraries Government Documents Department