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Net atomic charges,...
Net atomic charges, electric moments, and sign and magnitude of optical rotatory power in alpha-TeO2 at 296K
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- Karppinen, Markku (författare)
- Uppsala Univ, Inst Chem, Box 53, S-75121 Uppsala, Sweden.;Prosagatan 15, S-70371 Örebro, Sweden.
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Uppsala Univ, Inst Chem, Box 53, S-75121 Uppsala, Sweden;Prosagatan 15, S-70371 Örebro, Sweden. (creator_code:org_t)
- INT UNION CRYSTALLOGRAPHY, 2020
- 2020
- Engelska.
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Ingår i: Journal of applied crystallography. - : INT UNION CRYSTALLOGRAPHY. - 0021-8898 .- 1600-5767. ; 53, s. 1252-1256
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Optical activity is determined from a point charge model in one enantiomorph of a chiral and semiconducting alpha-TeO2 crystal. Net atomic charges of Te and O atoms are iterated and electric moments derived. Second electric moments in the principal axis directions are calculated and their ratio is fitted by comparison with the corresponding ratio of the optical refraction indices. The components of the axial vectors are calculated and converted to the gyration tensor components. The optical rotatory power in the positive direction of the optic axis is determined, and the sense of optical rotation is defined from transformations of polar vectors of first rank of the TeO2 groups and visually confirmed in both enantiomorphs.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- point charges
- electric moments
- gyration tensor
- optical activity
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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