Nuclear spin circular dichroism

Juha Vaara, Antonio Rizzo, Joanna Kauczor, Patrick Norman, Sonia Coriani

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques that use nuclear magnetization as the source of the magnetic field. Here we present a formulation of magnetic circular dichroism (CD) due to magnetically polarized nuclei, nuclear spin-induced CD (NSCD), in molecules. The NSCD ellipticity and nuclear spin-induced optical rotation (NSOR) angle correspond to the real and imaginary parts, respectively, of (complex) quadratic response functions involving the dynamic second-order interaction of the electron system with the linearly polarized light beam, as well as the static magnetic hyperfine interaction. Using the complex polarization propagator framework, NSCD and NSOR signals are obtained at frequencies in the vicinity of optical excitations. Hartree-Fock and density-functional theory calculations on relatively small model systems, ethene, benzene, and 1,4-benzoquinone, demonstrate the feasibility of the method for obtaining relatively strong nuclear spin-induced ellipticity and optical rotation signals. Comparison of the proton and carbon-13 signals of ethanol reveals that these resonant phenomena facilitate chemical resolution between non-equivalent nuclei in magneto-optic spectra. (C) 2014 AIP Publishing LLC.
Original languageEnglish
Article number134103
JournalJournal of Chemical Physics
Volume140
Issue number13
Number of pages14
ISSN0021-9606
DOIs
Publication statusPublished - 2014
Externally publishedYes

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