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. Jansík et al., [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.
Origin independent approaches to the calculation of two-photon circular dichroism
Rizzo A;
2006
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. Jansík et al., [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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
