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Localized atomic orbitals for atoms in molecules. III. Polyatomic molecules

Authors: Keith H. Aufderheide; Alice Chung-Phillips;

Localized atomic orbitals for atoms in molecules. III. Polyatomic molecules

Abstract

Using a previously described method, localized atomic orbitals (LAOs) for atoms in molecules are constructed for the atoms C, N, O, and F in the polyatomic molecules CH4, NH3, OH2, CH3CH3, CH3NH2, CH3OH, CH3F, CH2CH2, C6H6, CO2, and CHCH. As in our prior studies, LAOs partition into sets of core, lone pair, and bonding orbitals. Ordinarily, both core and lone pair LAOs are doubly occupied and bonding is described principally as the interaction of bonding LAOs on adjacent, bonded atoms. Angles between valence LAOs on a given atom continue to vary in a manner reminiscent of trends common to simple valence shell electron pair repulsion theory. Of special interest are the systems CO2, C6H6, and CH3F: The peculiarities germane to these molecules are discussed fully in the text. Finally, certain properties (orbital populations, intra-atomic orbital angles, etc.) of groups (–CH3, –NH2, –OH, etc.) common to several systems studied show a remarkable transferability.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
4
Average
Top 10%
Average
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