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Molecular Mimicry of Structure and Electron Density Distributions in Minerals

Published online by Cambridge University Press:  28 February 2011

G. V. Gibbs  and
M. B. Boisen Jr.
G. V. Gibbs
Affiliation:
Dept. of Geological Sciences State University, Blacksburg, VA 24060
M. B. Boisen Jr.
Affiliation:
Dept. of Mathematics, Virginia Polytechnic Institute State University, Blacksburg, VA 24060
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Abstract

Molecular orbital calculations on hydroxyacid molecules with first- and secondrow X-cations (X = Li through N and Na through S) yield bond lengths and angles that mimic those of chemically similar minerals. These bond lengths are used to find a formula giving bond length as a function of a bond-strength parameter that reproduces XO bond lengths in crystals with main-group X-cations from all six rows of the periodic table within 0.05Å on average. The molecular orbital calculations also provide insights into reaction energies, physical properties of crystals such as electron density distributions, and data not amenable to direct measurement. They also provide a basis from which computational models for mineral structures may be constructed.

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 73: Symposium H – Better Ceramics Through Chemistry II , 1986 , 515
Copyright
Copyright © Materials Research Society 1986

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