Overlap-model and ab initio cluster calculations of ion properties in distorted environments
Electronic structure calculations on eight alkali fluorides and chlorides are performed in which the first shell of cations about a central anion is distorted and induced anion dipole and quadrupole moments are obtained. The charge-density overlap model used is validated against previous full-cluste...
| Main Authors: | , , , , |
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| 格式: | Journal article |
| 语言: | English |
| 出版: |
2001
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