Theory of Molecular Vibrational Zeeman Effects as Measured with Circular Dichroism

Physical Review Letters
T A Keiderling, Petr Bouř

Abstract

We present a general theory that enables the first nonempirical computation of molecular vibrational Zeeman effects as are detectable with magnetic vibrational circular dichroism spectroscopy (MVCD). In this method, the second derivatives of the molecular magnetic moment appear to be essential to determine the observable MVCD intensities. Using a quasiharmonic approximation, computations based on our method allowed a band-to-band comparison of simulated to measured spectra. Given this new possibility of its reliable interpretation, MVCD spectroscopy may develop as a useful tool to yield detailed information on molecular vibrational states and structure, including achiral systems.

References

Jun 22, 2007·The Journal of Chemical Physics·Petr DanecekPetr Bour
Jun 12, 2012·Physical Chemistry Chemical Physics : PCCP·Baoliang WangTimothy A Keiderling
Mar 26, 2013·Journal of Computational Chemistry·Petr Štěpánek, Petr Bouř
Apr 26, 2013·The Journal of Chemical Physics·Petr ŠtěpánekPetr Bouř
Mar 12, 2013·Journal of Chemical Theory and Computation·Na LinKenneth Ruud
Mar 13, 2012·Journal of Chemical Theory and Computation·Shigeki YamamotoPetr Bouř
Mar 1, 2007·Journal of Chemical Theory and Computation·Michael SethTom Ziegler

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Citations

Sep 22, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Timothy A Keiderling

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