Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

9-1971

Journal or Book Title

Journal of the American Chemical Society

Volume

93

Issue

19

First Page

4649

Last Page

4657

DOI

10.1021/ja00748a002

Abstract

Energy-localized orbitals are used to define localized distributions of positive charge and an energy partitioning of ab initio molecular orbital wave functions in the localized representation is derived. This partitioning is specialized to the INDO approximation using results from Ruedenberg's theory of chemical bonding. An interpretation is given for the internal rotation barrier in ethane with particular emphasis on the effects of geometry optimization. It is found that the origin of the barrier can be ascribed to one-electron interference energy differences among vicinal hydrogens, and that these are related to hyperconjugate effects.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 93 (1971): 4649, doi:10.1021/ja00748a002. Copyright 1971 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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