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Density functional theory studies on the dissociation energies of metallic salts: Relationship between lattice and dissociation energies

โœ Scribed by Chang Kon Kim; Hongok Won; Hoon Sik Kim; Yong Soo Kang; Hong Guang Li; Chan Kyung Kim

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
35 KB
Volume
23
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Lattice energies for metallic salts calculated by density functional theory were listed in Table V along with literature data values. Unfortunately, an inappropriate comparison was made with results obtained by using the equation of Glasser and Jenkins published in J. Amer. Chem. Soc., 2000, 122, 632 (our reference 5(a)), since this equation applies only to complex oxides and minerals having lattice energies greater than 5000 kJ mol ฯช1 . The simple equation developed by these authors for salts having lattice energies less than 5000 kJ mol ฯช1 (Inorg. Chem. 1999, 38, 3609) gives excellent agreement with our computed values, which are tabulated in the corrected Table , shown below.

The statement "Therefore, this method is much superior to the method developed by Glasser et al. 5 based on unit cell volumes of ionic solid in predicting relatively lower lattice energies" (page 834, lines 10 -13) should therefore be deleted from the original paper.

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