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Ab initio approach to the development of interatomic potentials for the shell model of silica polymorphs (Chem. Phys. Letters 223 (1994) 46)

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 56 KB
Volume: 226
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)85011-9

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✦ Synopsis

The authors regret 'that some of the numbers appeared wrong in Table 4. Table 4 should read as follows. Table 4 Calculated properties of silica polymorphs compared with experiment and the potential predictions of Kramer [ 21 and Catlow [ I 1.

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Ab initio approach to the development of

Ab initio approach to the development of interatomic potentials for the shell model of silica polymorphs

✍ K. de Boer; A.P.J. Jansen; R.A. van Santen 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 635 KB

We have developed a new method for deriving parameters for the shell model of silica polymorphs. All parameters for the shell model are derived in a self-consistent way from ab initio energy surfaces, polarizabilities and dipole moments of small clusters. This yields an ab initio partial charge shel