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Kelling Donald

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Articles

The Sigma Ring and Other Distinctive Features of Surface Potentials of Group 1 Systems

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By Kelling Donald
| University of Richmond
Abstract For a sigma hole induced on a terminal atom, such as a halogen atom (X) in a molecule R-X, it is commonly expected that the maximum potential in that sigma hole will arise along the extension of the R-X bond, opposite the overlap region. We find, however, that for the majority of group 1 halides (MX) that expectation fails.
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The Sigma Ring and Other Distinctive Features of Surface Potentials of Group 1 Systems Click to copy article link Article link copied!

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By Kelling Donald, Victoria Rankin, Brice Di Carlo
| ACS Publications
Two sets of computed surface electrostatic potentials for the group 1 fluorides, MF, for M = Li to M = Cs are shown in Figure 1 . They were obtained using the def2-TZVPP basis sets (relying on ECPs for Rb, Cs, and I), and the all-electron dyall-acv3z basis sets.
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On Covalent N 2 H 6 : A High-Energy, Non-Lewis, Local Minimum That May (Not) Exist Click to copy article link Article link copied!

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By Kelling Donald, George Ruthven
| dx.doi.org
Introduction Click to copy section linkSection link copied! The capacity for and limits of covalent bonding by periods 1 and 2 main group atoms are thought to be quite well established.
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