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Comparison of electron density properties in frozen and relaxed electronic distributions

✍ Scribed by Ibon Alkorta; Jose Elguero; Enrique Espinosa; Ignasi Mata; Elies Molins

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
92 KB
Volume
24
Category
Article
ISSN
0192-8651

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✦ Synopsis

Two kinds of electron densities for several small molecules (H(2), FH, CH(3)CH(3), CH(3)NH(2), CH(3)OH, and CH(3)F) have been generated for a wide range of bond distances. The first one, as the sum of the electron density of the isolated fragments, and the second one by optimizing the electron density at each given geometrical disposition. A number of properties of this two electronic distributions have been compared (position of the bond critical points, electron density, Laplacian, curvatures, and local energies). The differences, associated to the bond formation, are found to be very important for most of the cases.

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