Application of time-dependent density functional theory to optical activity

Details Application of time-dependent density functional theory to optical activity Application of time-dependent density functional theory to optical activity

1998-12-11

arxiv.org/abs/physics/9812019v1

Phys. Rev. A 60 (1999) 1271

Physics

Chemical Physics

17 pages and 13 PostScript figures

Scientific paper

10.1103/PhysRevA.60.1271

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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