Document Type

Article

Date

8-1965

Embargo Period

3-18-2013

Keywords

Chemistry

Disciplines

Chemistry

Description/Abstract

A modification of a scaling method introduced for atoms by Ellison enables one to use expectation values calculated for one molecule in calculations of the energy of a second molecule isoelectronic to the first. In going from Hz to Hez2+t,h e results are only fair, but in going from LiF to BeO, the results are suffeciently good to allow prediction of equilibrium distance and several expectation values as well as energy. The dipole moment is a notable exception, which reveals one basic dissimilarity between the two molecules, the ionic character. LiF dissociates to ions, Be0 to neutral atoms, causing our method to break down at large internuclear distance. The inverse scaling transformation, from Be0 to LiF, is also accomplished, with similar results. In

Additional Information

Goodisman is currently at Syracuse University.

Reprinted with permission from Goodisman, J. (1965). Scaling in isoelectronic molecules. Journal of Physical Chemistry B, 69(8), 2520-2525. Copyright 1965 American Chemical Society." Insert appropriate information in place of the capitalized words.

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Creative Commons License

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

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