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Response theory calculations of two-photon circular dichroism
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2005 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 414, no 06-apr, 461-467 p.Article in journal (Refereed) Published
Abstract [en]

The feasibility of calculations of two-photon circular dichroism (TPA-CD) by means of response theory is demonstrated. The results from sample applications, involving the calculation of residues of appropriate frequency dependent quadratic response functions within a density functional theory model, show that the structural content of TPA-CD spectra is very different from both normal circular dichroism and two-photon absorption, indicating a unique fingerprinting functionality for chiral species. Combined with increased penetrability of the infrared exciting light and the confocal nature of two-photon absorption, this makes TPA-CD a useful tool for biomolecular identification.

Place, publisher, year, edition, pages
2005. Vol. 414, no 06-apr, 461-467 p.
Keyword [en]
multiphoton absorption, permanent moments, chiral molecules, polarized-light, basis sets, scattering
URN: urn:nbn:se:kth:diva-15104DOI: 10.1016/j.cplett.2005.08.114ISI: 000232508900039ScopusID: 2-s2.0-25844432287OAI: diva2:333145
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ågren, Hans
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