- Abstract:
-
A method is presented to allow the calculation of the dipole polarizabilities of ions and molecules in a condensed-phase coordination environment. These values will be useful for understanding the optical properties of materials and for developing simulation potentials which incorporate polarization effects. The reported values are derived from plane wave density functional theory calculations, though the method itself will apply to first-principles calculations on periodic systems more gener...
Expand abstract - Publication status:
- Published
- Journal:
- The Journal of chemical physics
- Volume:
- 125
- Issue:
- 14
- Pages:
- 144104
- Publication date:
- 2006-10-05
- DOI:
- EISSN:
-
1089-7690
- ISSN:
-
0021-9606
- URN:
-
uuid:c3f1af46-93bf-406a-a13d-25da23ff04e6
- Source identifiers:
-
416054
- Local pid:
- pubs:416054
- Language:
- English
- Copyright date:
- 2006
Journal article
Condensed phase ionic polarizabilities from plane wave density functional theory calculations.
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