Journal article
The construction of a reliable potential for GeO2 from first principles
- Abstract:
-
The construction of a reliable potential for GeO2 from first principles is described. The obtained potential, which includes dipole polarization effects, is able to reproduce all the studied properties (structural, dynamical and vibrational) to a high degree of precision with a single set of parameters. In particular, the infrared spectrum was obtained using the expression proposed for the dielectric function of polarizable ionic solutions reported by Weis et al. [J. Chem. Phys. 91, 5544 (198...
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- Publication status:
- Published
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Bibliographic Details
- Journal:
- MOLECULAR PHYSICS
- Volume:
- 107
- Issue:
- 4-6
- Pages:
- 443-452
- Publication date:
- 2009-01-01
- DOI:
- EISSN:
-
1362-3028
- ISSN:
-
0026-8976
Item Description
- Language:
- English
- Keywords:
- Pubs id:
-
pubs:369753
- UUID:
-
uuid:0a1bc35d-1cce-46ec-8c13-4e20b7bf000a
- Local pid:
- pubs:369753
- Source identifiers:
-
369753
- Deposit date:
- 2013-11-16
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- Copyright date:
- 2009
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