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

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

correlated molecular calculations

cluster response theory

ab-initio calculation

gaussian-basis sets

multiphoton absorption

perturbation-theory

permanent moments

hydrogen molecule

optical-rotation

density

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