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Origin invariant approaches to the calculation of two-photon circular dichroism

By Antonio Rizzo, Branislav Jansik, Thomas Pedersen and Hans Agren

Abstract

The origin dependence of the expression of two-photon circular dichroism in the length formulation employed by the authors in a recent computational study [B. Jansik , Chem. Phys. Lett. 414, 461 (2005)] is discussed in detail, and some inherently origin invariant alternative formulations are introduced. Extensive computational tests on a small reference chiral system, namely, a chiral form of H2O2, are performed at the density functional theory (DFT)/B3LYP level of theory with large diffuse correlation consistent basis sets. The results indicate that the velocity formulation originally proposed by Tinoco, Jr. [J. Chem. Phys. 62, 1006 (1975)] provides the most convenient approach for an origin invariant calculation of two-photon circular dichroism. (c) 2006 American Institute of Physics

Topics: Theoretical Chemistry
Publisher: 'AIP Publishing'
Year: 2006
DOI identifier: 10.1063/1.2244562
OAI identifier: oai:lup.lub.lu.se:db999a8e-4458-414d-bccf-6bdc3265a566
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