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Origin invariant approaches to the calculation of two-photon circular dichroism
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, no 6Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2006. Vol. 125, no 6
Keyword [en]
correlated molecular calculations, cluster response theory, ab-initio calculation, gaussian-basis sets, multiphoton absorption, perturbation-theory, permanent moments, hydrogen molecule, optical-rotation, density
Identifiers
URN: urn:nbn:se:kth:diva-15919DOI: 10.1063/1.2244562ISI: 000239765100015Scopus ID: 2-s2.0-33747241980OAI: oai:DiVA.org:kth-15919DiVA: diva2:333961
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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