dorsal/arxiv
View SchemaApplication of time-dependent density functional theory to optical activity
| Authors | K. Yabana, G. F. Bertsch |
|---|---|
| Categories | |
| ArXiv ID | physics/9812019 |
| URL | https://arxiv.org/abs/physics/9812019 |
| DOI | 10.1103/PhysRevA.60.1271 |
| Journal | Phys. Rev. A 60 (1999) 1271 |
Abstract
As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules. The theory automatically satisfies sum rules and the Kramers-Kronig relation between circular dichroism and optical rotatory power. We find that the theory describes the measured circular dichroism of the lowest states in methyloxirane with an accuracy of about a factor of two. In the chiral fullerene C_76 the TDLDA provides a consistent description of the optical absorption spectrum, the circular dichroism spectrum, and the optical rotatory power, except for an overall shift of the theoretical spectrum.
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"abstract": "As part of a general study of the time-dependent local density approximation\n(TDLDA), we here report calculations of optical activity of chiral molecules.\nThe theory automatically satisfies sum rules and the Kramers-Kronig relation\nbetween circular dichroism and optical rotatory power. We find that the theory\ndescribes the measured circular dichroism of the lowest states in methyloxirane\nwith an accuracy of about a factor of two. In the chiral fullerene C_76 the\nTDLDA provides a consistent description of the optical absorption spectrum, the\ncircular dichroism spectrum, and the optical rotatory power, except for an\noverall shift of the theoretical spectrum.",
"arxiv_id": "physics/9812019",
"authors": [
"K. Yabana",
"G. F. Bertsch"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1103/PhysRevA.60.1271",
"journal_ref": "Phys. Rev. A 60 (1999) 1271",
"title": "Application of time-dependent density functional theory to optical activity",
"url": "https://arxiv.org/abs/physics/9812019"
},
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