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Deformation directions obtained from atom-atom potentials: molecular deformations in crystals

✍ Scribed by T.M. Krygowski; I. Turowska-Tyrk

Book ID
103026014
Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
409 KB
Volume
138
Category
Article
ISSN
0009-2614

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✦ Synopsis

Forces of interatomic

interactions F,, calculated from atom-atom potentials as -d V,,/dr,, allow us to interpret angular deformations in the ring of sodium pnitrobenzoate trihydrate. Calculations were made for distances r,, between the ith and jth atoms belonging to different species less than the sum of the van der Waals radii of i and j. Calculations are based on very precise X-ray measurement of the cyrstal structure.

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## Abstract The exact representation of the molecular density by means of atomic expansions, consisting in spherical harmonics times analytical radial factors, is employed for the calculation of electrostatic potentials, fields, and forces. The resulting procedure is equivalent to an atomic multipo