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- W2013607869 abstract "Recent publications concerning localized atomic orbitals (LAOs) for atoms in closed shell molecules showed a number of LAO properties to be highly transferable insofar as the atom experienced equivalent bonding environments in a series of molecules. Assuming that transferability of LAO properties (such as interorbital angles and Mulliken populations) portends a concurrent transferability of LAO structure, we here deduce a set of average hybrids, or generalized LAOs (GLAOs). The GLAOs may, in principle, serve the same purpose as the familiar spn (n = 1, 2, 3,) orbitals; however, the former evidence a number of desireable trends not represented in the latter. For instance, GLAOs allow hybridization to vary in response to alterations in both degree of unsaturation (e.g., –C– vs C = vs = C = vs. –C≡) and atomic number (e.g., –C– vs. N– vs –O– vs F– ). This is in accord with experimental data such as bond angles, which tend to vary in conjunction with the same sorts of phenomena. It is important to note that, once the connections between hybridization and atomic number and bonding environment are deduced, one is empowered to both understand the driving forces behind previous LAO results and to predict the compositions of GLAOs on atoms hybridized in fashions not treated as yet via LAOs. This feature is illustrated by a consideration of B in BH3 and N in N2H2. Finally, it is shown that GLAOs preserve trends in interorbital angles found so useful in past encounters, and a quantitative relationship is uncovered between interorbital angles and interorbital repulsions." @default.
- W2013607869 created "2016-06-24" @default.
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- W2013607869 date "1982-02-15" @default.
- W2013607869 modified "2023-10-01" @default.
- W2013607869 title "Generalized localized atomic orbitals" @default.
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- W2013607869 doi "https://doi.org/10.1063/1.443163" @default.
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