Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

6-1972

Journal or Book Title

Journal of the American Chemical Society

Volume

94

Issue

14

First Page

4818

Last Page

4823

DOI

10.1021/ja00769a004

Abstract

The INDO geometry optimized H20 2 barriers are analyzed with localized molecular orbitals and findings from an earlier study of CzH 6• Emphasis is placed on the slight delocalization of an orbital onto bonds coplanar with its largest amplitude and accompanying nodal properties. The cis barrier is found to arise from HH interferences in the OH orbitals. The trans barrier is found to arise from 00 interferences in lone pairs roughly trans to OH bonds in the equilibrium molecule. An explanation for the incorrect INDO H 202 frozen frame barrier is also offered.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 94 (1972): 4818, doi:10.1021/ja00769a004. Copyright 1972 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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