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Full-Text Articles in Physical Sciences and Mathematics
Structure And Stability Of Hexacoordinated Sila Dianions, Mark S. Gordon, Marshall T. Carroll, Larry P. Davis, Larry W. Burggraf
Structure And Stability Of Hexacoordinated Sila Dianions, Mark S. Gordon, Marshall T. Carroll, Larry P. Davis, Larry W. Burggraf
Mark S. Gordon
The structures and stabilities of hexacoordinated silicon-containing dianions SiX6 2- have been investigated by using both ab initio (X= H, F) and semiempirical AMI (X= H, F, OH, Me, Cl) calculations. Both methods predict the hexacoordinated structures to be minima on the potential energy surfaces, although the semiempirical barriers for the reactions SiX6 2- -+ Six5- + x- appear to be rather overestimated based on the ab initio results for X = H, F. The positive charge on the central silicon atom actually increases as the number of ligands increases, and the role of d orbitals on that atom appears …
Theoretical Study Of Pseudorotation Of Pentacoordinated Silicon Anions: The Prototypical Sih5-, Mark S. Gordon, Theresa L. Windus, Larry W. Burggraf, Larry P. Davis
Theoretical Study Of Pseudorotation Of Pentacoordinated Silicon Anions: The Prototypical Sih5-, Mark S. Gordon, Theresa L. Windus, Larry W. Burggraf, Larry P. Davis
Mark S. Gordon
Ab initio and semiempirical calculations are used to analyze the minimum energy path for the pseudorotation of SiH5-. Both AMI and MP2/6-31++G(d,p) predict pseudorotation barriers of 2.4 kcal/mol. A decomposition of the projected vibrational frequencies along the path is used to assist in the interpretation of the process.