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Molecular electrostatic potentials from Xα calculations. Method and application to water and formamide

✍ Scribed by Michel Roch; Jacques Weber; Annick Goursot; Edouard Penigault; Claude Daul

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
496 KB
Volume
109
Category
Article
ISSN
0009-2614

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✦ Synopsis

A method for calculating molecular electrostatic potentials from multiple scattering Xa wavefunctions is reported. Application to water and formamide molecules leads to iso-energy contour maps in good agreement with ab initio SCF results, suggesting that Xa electrostatic potentials could be used for qualitative predictions of the reactivity of coordination compounds.

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