✦ LIBER ✦

Application of an Improved Point-Charge Model To Study the Crystal Hg2F2

✍ Scribed by Meng-Sheng Liao; Qian-Er Zhang

Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 150 KB
Volume: 146
Category: Article
ISSN: 0022-4596
DOI: 10.1006/jssc.1999.8344

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✦ Synopsis

An improved point-charge model has been applied to study the relatively close-packing crystal Hg 2 F 2 compound. For this model, the point-charge values used for de5ning the Madelung potential are based on Mulliken population analysis, and then spherical expansions are made for the point charges. Bond lengths, bond energies, force constants, and vibrational frequencies have been determined. The calculated various properties are in reasonable agreement with the experimental crystalline data, which indicates the success of the model. We have also shown that this model is applicable to the Hg 2 Cl 2 crystal as well.

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