Document Type

Article

Date

11-19-1969

Embargo Period

3-18-2013

Keywords

Chemistry

Disciplines

Chemistry

Description/Abstract

In the Hükkel and other methods, binding energies are calculated by subtracting the sum of orbital electronic energies for the molecule from the sum of orbital electronic energies for the separated atoms, and not considering the internuclear repulsion. Since this last may be several orders of magnitude greater than the binding energy, reasonable results could not be obtained without an approximate cancellation with another neglected term. It is shown that such a cancellation is a consequence of the isoelectronic principle (invariance of binding energy to change in atomic number of constituent atom). Numerical examples are given.

Additional Information

Goodisman is currently at Syracuse University

Reprinted with permission from Goodisman, J. (1969). The isoelectronic principle and the accuracy of binding energies in the hückel method. Journal of the American Chemical Society, 91(24), 6552-6554.Copyright 1969 American Chemical Society.

Source

local input

Creative Commons License

Creative Commons License
This work is licensed under a Creative Commons Attribution 3.0 License.

Included in

Chemistry Commons

Share

COinS